GENERAL INFO
Title:
bitertanol_RR_CONF54_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205478
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:
-1091.00934317
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934317
Eh
Zero-point correction
0.398844
Eh
Thermal correction to Energy
0.421378
Eh
Thermal correction to Enthalpy
0.422322
Eh
Thermal correction to Gibbs Free Energy
0.344296
Eh
Sum of electronic and zero-point Energies
-1090.610499
Eh
Sum of electronic and thermal Energies
-1090.587965
Eh
Sum of electronic and thermal Enthalpies
-1090.587021
Eh
Sum of electronic and thermal Free Energies
-1090.665047
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7497
18.8217
26.5743
42.0245
54.0432
69.4449
75.9331
83.3350
97.1473
123.9436
152.3294
197.2189
214.0269
223.4261
244.6244
260.7386
280.7012
298.2546
308.2623
322.6313
339.3518
365.3654
381.3531
392.0947
403.8186
415.2443
429.0808
451.1948
471.0992
492.5082
524.8429
533.0738
549.3783
564.1428
606.6751
622.3705
632.4820
652.9643
675.2366
697.3755
711.7135
730.9680
745.2315
761.0358
783.0866
820.8125
839.0793
844.4665
856.8951
863.5121
870.1362
907.6356
912.3034
933.1428
946.2421
947.5097
967.5752
972.9264
974.7221
983.9225
986.9172
1005.0564
1010.4317
1014.1467
1023.6328
1033.2430
1038.9649
1041.5238
1042.7429
1064.9998
1096.4091
1107.0096
1108.5454
1135.9190
1162.8789
1191.9148
1193.3253
1198.0016
1211.4470
1216.3992
1221.2287
1242.4098
1254.8055
1266.8216
1297.1663
1305.0025
1305.5438
1310.4113
1320.4417
1325.9340
1332.6813
1359.8794
1375.0996
1397.1253
1402.5124
1405.3708
1410.5356
1419.6670
1433.0210
1443.8546
1448.6203
1478.1270
1483.8641
1487.7239
1495.1288
1511.5615
1512.3276
1519.2889
1528.0866
1540.4433
1546.4548
1603.8348
1620.9734
1641.7120
1645.8029
3018.6692
3019.9799
3023.2756
3032.0011
3067.2809
3077.0654
3080.1298
3092.0541
3111.2205
3112.7958
3118.2063
3158.5188
3163.8164
3169.7070
3173.6640
3176.3405
3180.7135
3186.4413
3190.0045
3196.6408
3245.3297
3251.0157
3769.7734
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934317
Eh
Energy
Value
Units
HF
-1091.0093432
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934317
Eh
Energy
Value
Units
HF
-1091.0093432
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08431228
Eh
Energy
Value
Units
HF
-1091.0843123
Eh
Report data
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