GENERAL INFO
Title:
pefurazoate_CONF20_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213547
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H23N3O4
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:
-1165.26232274
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26232274
Eh
Zero-point correction
0.395333
Eh
Thermal correction to Energy
0.419602
Eh
Thermal correction to Enthalpy
0.420546
Eh
Thermal correction to Gibbs Free Energy
0.339667
Eh
Sum of electronic and zero-point Energies
-1164.866990
Eh
Sum of electronic and thermal Energies
-1164.842721
Eh
Sum of electronic and thermal Enthalpies
-1164.841776
Eh
Sum of electronic and thermal Free Energies
-1164.922656
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6754
39.3987
45.4337
50.3557
64.5431
67.4392
74.3161
79.3008
88.4240
98.1789
118.6499
124.1222
134.3887
137.1384
152.3499
178.0012
190.1070
214.9147
231.8809
246.9804
252.6914
270.1820
292.1010
335.3064
349.3651
363.2525
377.7230
426.5803
442.2325
465.1872
483.4184
505.5619
568.1587
600.2630
612.7084
631.0654
649.4267
652.1045
666.3819
719.5277
746.6337
749.0597
759.1269
772.0900
783.8664
804.4865
833.2890
844.1541
845.2352
873.3128
884.6539
887.9101
898.0939
908.1358
910.6971
913.9202
917.8826
940.5170
952.8507
966.9845
973.3027
977.3775
1003.4289
1024.7904
1035.4653
1040.4087
1057.0135
1080.5745
1089.0768
1092.6060
1104.9845
1116.2524
1125.2667
1147.9873
1151.4301
1163.2619
1167.0926
1202.1658
1211.3665
1235.8674
1247.2855
1251.4274
1254.7300
1276.4453
1293.2658
1298.5460
1315.1056
1316.2966
1332.3274
1342.6688
1356.4860
1360.5001
1382.5666
1388.2873
1393.9372
1403.8956
1418.5085
1421.6777
1425.0984
1438.2511
1460.0649
1475.9814
1478.3921
1489.3710
1496.9288
1502.6349
1503.9354
1512.5214
1515.2365
1517.7706
1553.4336
1626.1849
1699.5411
1743.5242
1791.7773
3010.6090
3022.9210
3024.2479
3033.1780
3053.9419
3066.2512
3078.5229
3083.0165
3092.6755
3093.4139
3106.0010
3108.6747
3110.7988
3116.1333
3122.3129
3138.4411
3207.7937
3239.0963
3241.6653
3265.1799
3266.7365
3277.5101
3278.7558
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26232274
Eh
Energy
Value
Units
HF
-1165.2623227
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26232274
Eh
Energy
Value
Units
HF
-1165.2623227
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34301724
Eh
Energy
Value
Units
HF
-1165.3430172
Eh
Report data
This HTML file