GENERAL INFO
Title:
000064081
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38252
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 12 N 2 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:
-1064.08846717
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7171
-1.3996
2.6896
3.4845
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.7549
-121.4039
-143.0443
0.1888
-2.5745
-10.3226
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1064.08846905
Eh
Zero-point correction
0.253306
Eh
Thermal correction to Energy
0.272681
Eh
Thermal correction to Enthalpy
0.273626
Eh
Thermal correction to Gibbs Free Energy
0.203491
Eh
Sum of electronic and zero-point Energies
-1063.835163
Eh
Sum of electronic and thermal Energies
-1063.815788
Eh
Sum of electronic and thermal Enthalpies
-1063.814843
Eh
Sum of electronic and thermal Free Energies
-1063.884978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7193
29.9453
39.6602
61.7385
76.6425
85.5633
103.1424
114.5539
128.1587
146.8074
167.1638
201.2092
219.8814
250.1676
272.6127
296.2877
304.6059
368.5550
405.7116
417.9638
421.7666
456.6013
481.0515
490.1308
514.2951
525.7991
548.8425
555.5266
584.8952
589.3735
604.2883
638.7984
673.2414
678.1940
694.1366
716.7274
743.4594
780.0859
780.9238
785.8974
795.3222
819.4195
850.5346
873.5191
888.7944
894.9061
907.9000
955.7664
963.7528
982.3423
991.9676
996.6478
1005.2913
1024.7111
1037.4176
1039.9666
1075.6001
1102.7761
1121.1551
1146.4864
1157.7768
1174.2388
1177.0435
1191.7101
1216.7508
1225.2264
1246.3201
1270.7917
1280.1015
1380.1208
1382.0426
1382.9380
1401.8726
1432.3089
1449.0311
1449.9882
1450.3043
1457.5029
1466.6051
1546.9064
1564.9768
1575.2319
1609.5291
1610.0986
1619.1754
1649.2774
1676.1904
3006.0888
3100.0039
3137.0519
3143.6154
3147.1729
3151.3663
3153.8315
3166.1249
3166.5618
3168.5361
3175.9046
3179.9130
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7988
2.1778
-2.0401
3.4843
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.9841
-117.2671
-147.2316
-0.0125
2.3048
-0.6763
Report data
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