GENERAL INFO
Title:
000056902
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36220
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 N 1 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-971.854761927
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7073
-3.2737
-0.0121
3.6921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.1883
-114.2269
-123.0441
-20.6471
-0.4574
-1.3767
JOB
|
Energies
Energy
Value
Units
SCF Done:
-971.854763530
Eh
Zero-point correction
0.253833
Eh
Thermal correction to Energy
0.272219
Eh
Thermal correction to Enthalpy
0.273163
Eh
Thermal correction to Gibbs Free Energy
0.206380
Eh
Sum of electronic and zero-point Energies
-971.600931
Eh
Sum of electronic and thermal Energies
-971.582544
Eh
Sum of electronic and thermal Enthalpies
-971.581600
Eh
Sum of electronic and thermal Free Energies
-971.648384
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.8275
42.7445
57.1337
62.3504
76.0691
92.3714
112.4069
118.3420
167.9065
168.8992
204.0512
221.3879
234.7703
262.3143
292.5663
315.0513
331.6151
360.7487
384.3982
392.4959
430.7622
445.4114
475.3095
510.7033
539.2793
559.4315
567.2442
607.9243
613.1478
640.4412
669.4654
683.3598
701.3301
719.2686
729.5321
748.5171
774.7683
785.0459
794.0598
835.6865
885.0077
919.3539
933.3580
956.5639
961.5796
973.3191
997.5180
1003.1298
1023.7881
1044.5023
1052.3081
1060.9081
1076.4388
1101.8113
1133.3520
1161.5105
1183.3323
1188.6323
1213.4862
1250.1537
1276.6050
1278.7051
1320.3565
1332.7909
1347.3051
1366.8979
1376.0971
1386.5996
1393.8960
1428.1365
1438.4275
1446.1678
1447.1103
1447.5390
1473.9626
1478.5743
1487.7678
1531.5806
1546.2798
1565.7501
1582.6155
1599.3915
1623.6435
2987.3674
2993.8216
3005.9588
3070.9171
3077.7005
3088.9245
3096.5975
3133.4018
3140.2855
3160.4704
3196.9650
3198.4528
3206.4735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7843
3.2324
-0.0274
3.6922
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.4584
-113.1220
-123.0549
-20.1550
0.5829
1.3277
Report data
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