GENERAL INFO
Title:
Afidopyropen_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/351864
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C33H39NO9
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2013.44735212
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9308
1.5184
2.0867
2.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-256.3021
-250.1776
-275.4263
-27.2551
4.5122
-6.9129
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2013.44735212
Eh
Zero-point correction
0.679740
Eh
Thermal correction to Energy
0.719069
Eh
Thermal correction to Enthalpy
0.720013
Eh
Thermal correction to Gibbs Free Energy
0.606220
Eh
Sum of electronic and zero-point Energies
-2012.767612
Eh
Sum of electronic and thermal Energies
-2012.728283
Eh
Sum of electronic and thermal Enthalpies
-2012.727339
Eh
Sum of electronic and thermal Free Energies
-2012.841132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6118
17.3167
25.6383
28.3447
32.5334
35.3732
40.8100
48.3036
55.9650
69.9800
72.2830
76.1517
81.9888
88.6285
120.0631
123.0105
137.6716
146.5866
163.7630
171.0846
183.7706
193.8420
205.7441
206.6066
213.7758
213.8166
224.8327
229.4927
237.9923
245.0624
257.4601
261.4519
269.3181
286.6134
287.0869
294.6253
297.0543
305.9468
313.2993
320.9178
340.4871
341.9214
347.3592
350.9806
361.7009
370.0540
381.4617
390.1448
399.8989
407.0200
422.7482
427.7029
446.8138
463.2856
490.4975
498.6796
504.5776
527.4697
543.1471
557.6500
564.2953
586.3220
597.5371
617.5845
624.9820
636.1565
650.3586
665.9314
669.6065
674.4901
690.3352
697.4804
708.1448
714.0695
716.4642
739.4987
753.5619
756.7046
766.0375
777.6864
786.7490
792.2718
801.1074
821.0382
824.7119
825.2362
825.9793
848.3539
852.7739
855.0067
861.8140
876.2939
888.7482
894.0247
906.8533
912.8433
915.8833
927.1923
930.2159
941.3216
942.6979
953.7683
956.7566
967.0930
982.2355
995.5157
999.7324
1002.1658
1005.5756
1014.0820
1016.1943
1027.6963
1036.4974
1041.5879
1046.3863
1047.1924
1050.0818
1057.6380
1059.8687
1063.8746
1082.7044
1084.2787
1087.2555
1087.5633
1089.7860
1105.3252
1115.2254
1115.6187
1117.2497
1117.8972
1123.5550
1148.5789
1154.5757
1162.7598
1173.4810
1185.0887
1188.7411
1191.8029
1195.4916
1195.9448
1205.4647
1216.6487
1217.7681
1218.4563
1218.8582
1223.9652
1233.0050
1235.0473
1241.7859
1247.5274
1266.2563
1279.9553
1285.2401
1287.9143
1295.5187
1318.1447
1335.5739
1344.1383
1357.6324
1363.4086
1372.1033
1378.8640
1384.9449
1385.5040
1388.5443
1391.2881
1398.8260
1402.4308
1407.6784
1409.3247
1413.7821
1422.3137
1424.0867
1428.5042
1431.4911
1434.2821
1440.8535
1444.3923
1451.1717
1452.4216
1461.3759
1485.1174
1485.9469
1486.8207
1487.1794
1487.4772
1491.0194
1493.0170
1502.3750
1506.4369
1508.5843
1511.6423
1520.4183
1535.6742
1576.5561
1603.7778
1629.4459
1656.1640
1688.8950
1708.1953
1718.3121
3006.7712
3009.3285
3013.5762
3019.6159
3041.8752
3045.3215
3047.6127
3059.1894
3066.8602
3069.2933
3071.8536
3078.1573
3089.3069
3094.8334
3099.3188
3103.5648
3122.8871
3125.3110
3126.3374
3130.1165
3130.9232
3136.3418
3147.4840
3155.9972
3157.9279
3162.9250
3166.0467
3173.9121
3188.9007
3189.3293
3193.5240
3208.8104
3212.3545
3213.3078
3226.5781
3227.2422
3232.6929
3771.4304
3799.4136
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9308
1.5184
2.0867
2.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-256.3021
-250.1776
-275.4263
-27.2551
4.5122
-6.9129
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2013.44735212
Eh
Energy
Value
Units
HF
-2013.4473521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9308
1.5184
2.0867
2.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-256.3021
-250.1776
-275.4263
-27.2551
4.5122
-6.9129
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2013.44735212
Eh
Energy
Value
Units
HF
-2013.4473521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9308
1.5184
2.0867
2.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-256.3021
-250.1776
-275.4263
-27.2551
4.5122
-6.9129
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2013.57894761
Eh
Energy
Value
Units
HF
-2013.5789476
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9656
1.4644
2.2211
2.8303
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-255.7900
-249.3448
-274.3697
-27.0564
4.2314
-6.9081
Report data
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