GENERAL INFO
Title:
000002771
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/55
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 21 F 1 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.87979741
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7895
-2.4905
0.2980
3.7514
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.3371
-149.1313
-128.5485
13.9813
8.1747
-3.4353
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.87966192
Eh
Zero-point correction
0.360879
Eh
Thermal correction to Energy
0.383672
Eh
Thermal correction to Enthalpy
0.384616
Eh
Thermal correction to Gibbs Free Energy
0.305953
Eh
Sum of electronic and zero-point Energies
-1057.518783
Eh
Sum of electronic and thermal Energies
-1057.495990
Eh
Sum of electronic and thermal Enthalpies
-1057.495046
Eh
Sum of electronic and thermal Free Energies
-1057.573709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4753
22.3972
27.5607
34.5497
44.3699
59.7883
89.6165
100.8522
117.6445
132.9583
138.5311
167.5646
184.1567
190.9054
201.5187
235.7019
249.6368
273.2407
289.8058
308.9413
324.9242
339.8671
360.5734
386.8185
406.7139
412.3806
414.6907
429.7155
454.6001
460.3370
503.7010
518.7176
532.6343
549.9190
582.6469
606.6460
627.1560
640.3539
697.6928
717.9261
727.9849
742.3979
752.8114
790.7914
815.0211
817.4865
822.7470
839.2502
850.6664
895.9157
903.8666
905.8273
927.6869
951.7966
970.2589
972.4526
976.6477
1004.3299
1007.1399
1018.6971
1034.3086
1041.8771
1061.1330
1075.4457
1087.5763
1093.4691
1105.8706
1114.8717
1132.8020
1145.1143
1153.5911
1156.4179
1161.7496
1194.4233
1199.3824
1208.1486
1239.1448
1255.4902
1256.7864
1268.7251
1275.3738
1289.7670
1297.8676
1304.9704
1309.8239
1343.2570
1362.3643
1372.2917
1373.9162
1401.5386
1419.1596
1432.5641
1441.8123
1459.6240
1460.2310
1463.1415
1472.3452
1474.4329
1478.0810
1479.4747
1483.5265
1488.8077
1491.7661
1579.3206
1599.8494
1611.5244
1622.8135
2178.5223
2806.6151
2838.9411
2855.5917
2957.4365
2971.7364
2992.6707
3005.8867
3016.3860
3019.3566
3031.5424
3037.7420
3072.5785
3075.8254
3090.4382
3138.9088
3145.9437
3153.0076
3164.9073
3169.1637
3173.7382
3185.5128
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0030
-2.2333
0.2624
3.7516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.2304
-152.0553
-128.2109
16.3141
6.7674
-3.6384
Report data
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