GENERAL INFO
Title:
bitertanol_RS_CONF2_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205341
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:
-1091.01134537
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134537
Eh
Zero-point correction
0.398937
Eh
Thermal correction to Energy
0.421603
Eh
Thermal correction to Enthalpy
0.422547
Eh
Thermal correction to Gibbs Free Energy
0.344370
Eh
Sum of electronic and zero-point Energies
-1090.612408
Eh
Sum of electronic and thermal Energies
-1090.589743
Eh
Sum of electronic and thermal Enthalpies
-1090.588798
Eh
Sum of electronic and thermal Free Energies
-1090.666976
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8581
25.0425
30.3203
44.9716
55.4703
61.3507
73.1927
80.6163
99.4866
130.1542
166.5781
177.1017
226.9912
240.2800
248.1115
259.6640
272.5467
284.0703
300.6639
320.0927
326.7223
329.9977
367.1088
375.6625
404.2041
415.0510
422.6421
428.4967
429.1306
464.3726
517.6242
546.8792
553.5638
561.6978
587.9208
632.3963
651.5437
666.8363
690.2709
693.2562
711.6983
735.0448
760.2647
771.4021
777.7598
823.0696
835.9213
855.5337
856.4185
872.9226
875.9340
893.9504
903.5099
931.8510
942.6459
945.0369
964.9288
969.0198
972.9909
981.3946
986.0310
986.6500
1004.0198
1013.0831
1020.9379
1031.6128
1041.3953
1043.2813
1050.3939
1063.1558
1070.0094
1108.0666
1111.8415
1151.5196
1157.0153
1191.4436
1202.0705
1207.7857
1214.4215
1221.7654
1225.6334
1236.9034
1252.2730
1268.6266
1284.5696
1299.9205
1307.3605
1308.1902
1327.2175
1346.5533
1352.1017
1359.7911
1374.2194
1383.8087
1395.6718
1406.9481
1409.9204
1428.8757
1443.1220
1443.9193
1461.8841
1479.0688
1486.1641
1489.1790
1495.2933
1512.6424
1518.1222
1520.5927
1527.5891
1536.3737
1549.7709
1606.1758
1622.0108
1641.7731
1650.0349
3017.2711
3021.8084
3028.4933
3057.2591
3079.9904
3081.5167
3084.1608
3087.8784
3111.1971
3111.8534
3113.5491
3157.5563
3163.1539
3171.6058
3173.9738
3175.9994
3180.1824
3189.1432
3191.4702
3204.7687
3246.2444
3276.1853
3803.7490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134537
Eh
Energy
Value
Units
HF
-1091.0113454
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134537
Eh
Energy
Value
Units
HF
-1091.0113454
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08607792
Eh
Energy
Value
Units
HF
-1091.0860779
Eh
Report data
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