GENERAL INFO
Title:
bitertanol_RR_CONF52_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205480
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924859
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924859
Eh
Zero-point correction
0.399010
Eh
Thermal correction to Energy
0.421475
Eh
Thermal correction to Enthalpy
0.422420
Eh
Thermal correction to Gibbs Free Energy
0.345150
Eh
Sum of electronic and zero-point Energies
-1090.610238
Eh
Sum of electronic and thermal Energies
-1090.587773
Eh
Sum of electronic and thermal Enthalpies
-1090.586829
Eh
Sum of electronic and thermal Free Energies
-1090.664098
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2927
27.7194
35.7705
41.2511
54.0543
64.9343
76.8415
81.4591
102.9139
130.9940
169.3690
185.7254
219.1164
232.6627
253.5873
265.1352
277.4270
294.4090
312.5426
314.9679
330.1701
354.4613
382.5138
389.0472
404.9114
415.0864
426.8742
433.7664
471.9460
501.7890
523.2610
544.7270
560.5810
566.5193
607.1899
619.3366
632.8024
654.8729
661.5816
691.8774
711.7753
732.4119
738.5936
752.9580
777.4262
819.4478
828.4359
845.4219
852.9136
857.1194
873.3366
905.4224
918.9458
931.7680
941.9508
950.8946
962.0798
974.5804
977.0759
978.8276
986.6636
1004.8328
1013.3069
1020.7608
1026.1737
1035.1583
1040.3291
1050.3925
1064.9814
1080.9311
1100.3149
1108.5613
1118.6219
1149.8070
1162.5442
1191.8685
1207.8076
1213.5732
1218.3022
1222.2433
1235.4587
1238.7445
1249.8199
1268.4369
1299.1726
1306.8886
1310.4444
1318.1366
1328.7512
1334.9917
1342.0990
1359.1957
1361.4356
1380.1417
1394.9039
1403.6527
1405.6186
1420.1409
1440.6479
1441.7267
1468.9696
1479.1916
1483.7238
1494.7190
1496.4667
1510.8626
1515.3021
1519.9357
1526.6848
1531.6971
1547.8970
1606.6677
1622.2098
1641.9372
1649.7020
2974.2938
3020.6686
3021.5899
3028.6464
3070.6671
3076.0606
3081.6426
3085.3477
3097.8189
3126.9074
3141.7195
3158.3250
3163.6134
3172.6405
3175.7552
3176.9980
3180.6367
3189.7688
3194.7927
3201.4702
3248.9009
3273.4079
3668.0894
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924859
Eh
Energy
Value
Units
HF
-1091.0092486
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924859
Eh
Energy
Value
Units
HF
-1091.0092486
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08434808
Eh
Energy
Value
Units
HF
-1091.0843481
Eh
Report data
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