GENERAL INFO
Title:
dodemorph-trans_CONF84_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/252143
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H35NO
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.266032758
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3308
0.0011
-0.3982
2.3645
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.3102
-124.2909
-131.4980
0.8687
2.0430
-1.0259
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.266032758
Eh
Zero-point correction
0.511962
Eh
Thermal correction to Energy
0.532864
Eh
Thermal correction to Enthalpy
0.533808
Eh
Thermal correction to Gibbs Free Energy
0.462980
Eh
Sum of electronic and zero-point Energies
-836.754071
Eh
Sum of electronic and thermal Energies
-836.733169
Eh
Sum of electronic and thermal Enthalpies
-836.732224
Eh
Sum of electronic and thermal Free Energies
-836.803052
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7242
31.2909
49.6843
62.8021
89.2822
136.7228
154.6389
166.6040
177.5734
199.6614
209.4558
211.3833
232.6083
239.0064
244.1658
263.0871
270.3441
277.8825
306.3254
318.3657
330.9972
350.4933
371.0175
384.7642
389.4680
412.1393
426.1412
471.4468
493.3475
505.2146
522.5662
530.8574
549.0913
621.9063
686.4226
714.8766
731.3784
755.8046
776.9441
793.8924
806.8826
813.5918
842.4096
857.9219
868.7310
879.6727
887.7735
920.1114
931.7052
944.7326
948.6300
955.7644
969.9222
982.0628
987.1805
994.0267
1018.0377
1033.5562
1045.7229
1059.1443
1066.5629
1077.5584
1083.6938
1088.6265
1095.7543
1102.2719
1109.7874
1124.6312
1142.3882
1151.3175
1153.3422
1169.9371
1177.9436
1184.3714
1188.3308
1197.0448
1216.0613
1247.5206
1268.4636
1271.9523
1292.3429
1298.7120
1308.6449
1315.0785
1322.5346
1325.7532
1330.1713
1337.3015
1345.0439
1349.8888
1356.8627
1366.6156
1369.1824
1373.7178
1375.6087
1376.9924
1378.1059
1382.8716
1390.7626
1394.3307
1397.0486
1400.2730
1402.0819
1404.5423
1408.0784
1413.0883
1434.4580
1469.4691
1470.1728
1471.3506
1472.8425
1473.0361
1474.3110
1478.0930
1480.1460
1481.4653
1482.1705
1484.9260
1488.6869
1491.8070
1495.3778
1497.9067
1499.7738
1510.9082
2887.4848
2911.5379
2918.6563
2994.9963
2995.5232
2995.8470
3009.2864
3010.6379
3012.1439
3013.2729
3018.6052
3023.6533
3026.8035
3028.3645
3028.9207
3030.1500
3034.1521
3035.0098
3041.1815
3044.3865
3051.6676
3054.1020
3057.1138
3059.8523
3060.1098
3067.1566
3071.6752
3083.2832
3089.3170
3095.3122
3096.9051
3102.9886
3114.8152
3117.6658
3122.6399
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3308
0.0011
-0.3982
2.3645
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.3102
-124.2909
-131.4980
0.8687
2.0430
-1.0259
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.266032758
Eh
Energy
Value
Units
HF
-837.2660328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3308
0.0011
-0.3982
2.3645
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.3102
-124.2909
-131.4980
0.8687
2.0430
-1.0259
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.266032758
Eh
Energy
Value
Units
HF
-837.2660328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3308
0.0011
-0.3982
2.3645
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.3102
-124.2909
-131.4980
0.8687
2.0430
-1.0259
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.315467202
Eh
Energy
Value
Units
HF
-837.3154672
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2382
-0.0095
-0.3817
2.2705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.4791
-124.4867
-131.3154
0.7704
1.9846
-0.9886
Report data
This HTML file