GENERAL INFO
Title:
/GeomOpt_PBEPBE 2-Isopropoxy-5-nitrostyrene
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200015
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C11H13NO3
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-703.071078062
Eh
Energy
Value
Units
HF
-703.0710781
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.528371444
Eh
Energy
Value
Units
HF
-706.5283714
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.528371444
Eh
Energy
Value
Units
HF
-706.5283714
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.533563693
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.533563693
Eh
Zero-point correction
0.215882
Eh
Thermal correction to Energy
0.230791
Eh
Thermal correction to Enthalpy
0.231735
Eh
Thermal correction to Gibbs Free Energy
0.173469
Eh
Sum of electronic and zero-point Energies
-706.317682
Eh
Sum of electronic and thermal Energies
-706.302773
Eh
Sum of electronic and thermal Enthalpies
-706.301829
Eh
Sum of electronic and thermal Free Energies
-706.360094
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.5509
54.8743
70.8283
84.1607
119.6008
132.8031
155.6406
180.4003
207.5405
235.7198
247.8317
291.4753
312.9834
340.4306
377.1358
417.0528
438.4189
454.2843
508.8828
517.3313
518.4200
584.3729
639.0572
640.9308
729.8962
754.7078
766.6997
783.7538
811.9053
850.3737
892.7653
897.3584
905.8437
907.4124
913.5690
928.8583
934.7822
998.2364
1027.2280
1058.0191
1067.6780
1112.9941
1127.6107
1147.2922
1157.2779
1228.0456
1250.1300
1272.9540
1292.3501
1310.2862
1320.1369
1334.0725
1338.3813
1368.3755
1389.1433
1392.2530
1398.1176
1401.7159
1416.1010
1424.8258
1462.9368
1529.1512
1585.8521
1605.2426
1641.6303
2855.1562
2948.1910
2951.7059
3035.1817
3040.3592
3041.0257
3042.5369
3047.4310
3058.3128
3065.1305
3100.6593
3110.9602
3155.7824
Report data
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