GENERAL INFO
Title:
bitertanol_RS_CONF99_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205317
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:
-1091.00927960
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927959
Eh
Zero-point correction
0.398780
Eh
Thermal correction to Energy
0.421323
Eh
Thermal correction to Enthalpy
0.422267
Eh
Thermal correction to Gibbs Free Energy
0.344526
Eh
Sum of electronic and zero-point Energies
-1090.610500
Eh
Sum of electronic and thermal Energies
-1090.587957
Eh
Sum of electronic and thermal Enthalpies
-1090.587013
Eh
Sum of electronic and thermal Free Energies
-1090.664753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3610
22.3458
24.4568
34.7283
64.4860
74.5327
82.0678
87.6306
98.3901
121.0266
163.2872
194.9649
202.7177
232.6337
251.4566
261.9691
288.5299
296.3245
314.6572
330.7068
335.2496
359.4536
374.8925
392.0371
403.0392
415.1910
428.4347
430.3026
458.5596
466.5127
504.5689
535.6251
546.5309
554.2396
588.8009
621.2281
632.6527
652.8480
675.4235
702.7100
711.7120
723.9684
747.8052
775.6229
782.5522
827.2576
842.4728
846.9876
856.2562
857.1612
873.8464
905.0782
915.8914
933.5273
943.6986
948.4362
968.1107
972.5780
974.3528
985.1930
987.5666
993.4307
1005.6831
1013.8736
1024.3120
1029.8313
1034.8774
1039.0128
1047.0317
1064.4547
1084.6774
1106.8317
1108.4141
1132.1406
1159.5795
1189.8777
1191.9033
1203.0820
1214.7654
1217.6139
1231.0591
1239.1321
1248.3267
1269.2353
1297.5413
1304.2673
1305.0688
1312.8925
1320.8444
1327.7347
1331.6231
1359.7761
1375.3402
1388.1674
1404.0421
1406.4580
1409.6833
1411.7995
1432.0767
1445.1902
1453.8741
1478.0739
1484.7150
1492.7287
1496.7582
1511.3161
1516.5775
1519.1108
1531.4399
1541.5464
1545.7837
1604.1427
1621.2234
1641.7426
1645.0602
3018.0078
3019.5071
3023.8902
3034.8507
3066.0681
3077.8502
3081.3701
3094.4903
3106.6760
3113.9602
3122.4478
3158.5367
3163.9090
3169.5865
3173.6970
3176.5341
3180.7732
3185.9348
3190.0021
3196.9413
3245.0166
3248.9700
3808.6392
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927959
Eh
Energy
Value
Units
HF
-1091.0092796
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927959
Eh
Energy
Value
Units
HF
-1091.0092796
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08397850
Eh
Energy
Value
Units
HF
-1091.0839785
Eh
Report data
This HTML file