GENERAL INFO
Title:
000107460
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85026
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 16 N 2 O 2
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:
-1144.49769406
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1358
-1.5150
-0.0155
1.8935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8158
-144.1881
-163.8971
-1.9759
0.1705
0.2410
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1144.49769279
Eh
Zero-point correction
0.325632
Eh
Thermal correction to Energy
0.347109
Eh
Thermal correction to Enthalpy
0.348053
Eh
Thermal correction to Gibbs Free Energy
0.272107
Eh
Sum of electronic and zero-point Energies
-1144.172060
Eh
Sum of electronic and thermal Energies
-1144.150584
Eh
Sum of electronic and thermal Enthalpies
-1144.149639
Eh
Sum of electronic and thermal Free Energies
-1144.225586
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1074
23.2361
27.9204
45.6718
56.3234
59.5097
74.4284
85.6298
127.4638
149.7857
190.5597
193.8851
198.2230
250.8430
263.3492
267.2175
307.0095
321.5432
345.3650
362.5471
388.5956
400.6256
408.7457
433.0205
439.4682
479.8022
512.5279
521.1594
523.6058
544.9700
570.2866
595.4631
598.9206
608.7931
633.2944
653.9294
669.5105
680.6769
729.9730
746.6448
748.3759
752.2359
753.5822
760.8325
801.6978
811.4638
818.5961
822.4230
846.1048
848.1949
848.7667
859.8894
866.2002
889.6828
891.9042
911.4518
930.4867
940.6458
949.6582
976.4322
978.4025
979.9121
989.4336
1001.1311
1001.7166
1002.0479
1014.2206
1048.5292
1079.8347
1102.2844
1112.7745
1122.1458
1135.1590
1156.0833
1173.6121
1176.5790
1193.7826
1224.0243
1234.7659
1240.6136
1268.4679
1278.3837
1282.0427
1296.9839
1315.1735
1325.7650
1377.8343
1383.6671
1397.3494
1398.9694
1424.0460
1429.8916
1431.8980
1460.0234
1460.8174
1471.2258
1477.6601
1485.8728
1522.1282
1548.5251
1564.8108
1604.0952
1609.0475
1611.5991
1616.8616
1626.3075
1642.8126
2978.5003
3056.4077
3088.2522
3111.3391
3132.0052
3133.2618
3139.1473
3142.4235
3152.1497
3156.4932
3161.2871
3166.5071
3171.2314
3174.5940
3176.3521
3181.5672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1413
1.5109
0.0009
1.8935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.9214
-144.2926
-163.9007
-1.7104
-0.0166
-0.0006
Report data
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