GENERAL INFO
Title:
000066531
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39361
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 11 N 1 O 3
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:
-933.716276076
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1250
1.1886
-0.0197
1.6367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5241
-109.5835
-127.2288
-15.1843
0.0221
-0.1122
JOB
|
Energies
Energy
Value
Units
SCF Done:
-933.716276973
Eh
Zero-point correction
0.237870
Eh
Thermal correction to Energy
0.253319
Eh
Thermal correction to Enthalpy
0.254263
Eh
Thermal correction to Gibbs Free Energy
0.195404
Eh
Sum of electronic and zero-point Energies
-933.478407
Eh
Sum of electronic and thermal Energies
-933.462958
Eh
Sum of electronic and thermal Enthalpies
-933.462014
Eh
Sum of electronic and thermal Free Energies
-933.520873
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.4249
68.1438
106.0348
109.3664
117.9560
168.8254
200.2799
216.0811
243.6015
276.0725
327.5671
330.4201
346.0580
393.8391
427.0899
428.7323
449.7376
454.2208
505.1919
506.7295
548.7964
549.2279
565.0429
569.7312
584.2086
597.8836
620.5093
651.5272
668.5466
683.3966
716.1470
749.2188
752.7274
755.3858
771.4110
794.8345
797.4661
811.6488
817.1699
853.7923
858.2350
871.3679
910.3340
934.1346
939.3822
966.2889
976.1133
988.1202
1013.4379
1035.0758
1094.9216
1124.1548
1139.3093
1168.3768
1200.3489
1209.0215
1235.4390
1237.6601
1243.4054
1260.1098
1299.7452
1327.9887
1337.4340
1364.2825
1395.5924
1402.6930
1412.4024
1434.4590
1453.9953
1461.5210
1474.1340
1489.7201
1527.9475
1557.1352
1575.7047
1590.4686
1622.4577
1632.6113
1658.3943
3092.4387
3127.9157
3131.3215
3135.7528
3148.7892
3150.7417
3156.5421
3157.9970
3165.8459
3531.8258
3613.6920
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1266
1.1872
0.0081
1.6367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2845
-109.4871
-127.2304
-15.0158
-0.0329
-0.0078
Report data
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