GENERAL INFO
Title:
pefurazoate_CONF1632_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213561
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:
-1165.26262510
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26262510
Eh
Zero-point correction
0.394649
Eh
Thermal correction to Energy
0.419321
Eh
Thermal correction to Enthalpy
0.420265
Eh
Thermal correction to Gibbs Free Energy
0.336604
Eh
Sum of electronic and zero-point Energies
-1164.867977
Eh
Sum of electronic and thermal Energies
-1164.843304
Eh
Sum of electronic and thermal Enthalpies
-1164.842360
Eh
Sum of electronic and thermal Free Energies
-1164.926021
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8102
24.0262
36.0794
47.9760
52.9685
58.1405
58.8126
62.2106
72.5549
81.7242
87.9155
95.5456
125.9147
133.6769
148.9050
187.0172
197.4847
214.4838
217.9529
245.8175
258.1356
264.5422
278.4749
306.8648
349.0934
371.8997
377.4855
403.5579
442.2615
489.6817
493.2065
522.7021
544.0695
608.0301
610.4452
637.5104
643.9637
659.5765
665.4786
721.5118
746.8757
758.7330
769.4996
774.0324
776.4670
800.1022
802.4812
832.4988
840.2859
879.2640
888.5287
889.4397
895.0105
904.6942
906.6287
915.3921
934.6735
948.4247
951.8225
962.4882
977.7378
981.3997
1021.9475
1026.0877
1034.9715
1039.4734
1052.9072
1070.6009
1080.6683
1097.3662
1103.3552
1122.0886
1128.1326
1139.2749
1165.6483
1176.3561
1187.9342
1200.6105
1226.0323
1238.3077
1240.8435
1245.0211
1267.0805
1270.7916
1289.2690
1293.7870
1307.2873
1315.9492
1317.2343
1322.5479
1338.4598
1357.8137
1384.2525
1386.5939
1394.0473
1397.4821
1412.1464
1416.0140
1422.6377
1449.2063
1455.9828
1480.3987
1494.2881
1498.5593
1502.7274
1503.4480
1504.9160
1511.1169
1511.5881
1532.4398
1554.2291
1634.0222
1702.6587
1744.8438
1801.5145
3018.9970
3023.4766
3026.9308
3038.0583
3044.7121
3051.5122
3052.5103
3065.6728
3071.9014
3080.7533
3097.2405
3100.3607
3111.5114
3114.1760
3123.5143
3123.8943
3208.3216
3238.5876
3239.0351
3250.1465
3262.3207
3276.6649
3287.4471
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26262510
Eh
Energy
Value
Units
HF
-1165.2626251
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26262510
Eh
Energy
Value
Units
HF
-1165.2626251
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34335483
Eh
Energy
Value
Units
HF
-1165.3433548
Eh
Report data
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