GENERAL INFO
Title:
000070182
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47397
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 14 N 2 O 1
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:
-1030.09359017
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0016
4.0297
0.1279
4.0317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6772
-142.3263
-148.9295
-0.1282
5.6944
0.7112
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.09359478
Eh
Zero-point correction
0.295836
Eh
Thermal correction to Energy
0.313996
Eh
Thermal correction to Enthalpy
0.314940
Eh
Thermal correction to Gibbs Free Energy
0.248185
Eh
Sum of electronic and zero-point Energies
-1029.797758
Eh
Sum of electronic and thermal Energies
-1029.779599
Eh
Sum of electronic and thermal Enthalpies
-1029.778655
Eh
Sum of electronic and thermal Free Energies
-1029.845410
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8233
27.2433
42.5175
72.3310
91.5986
112.0340
164.2338
178.1382
182.2545
188.8558
227.7985
259.2655
271.6295
318.9040
333.3265
383.6580
416.4673
427.1869
435.7364
463.1395
473.0084
474.2860
520.5456
526.2219
527.9792
534.6288
547.4998
572.1439
636.3222
638.0964
650.4587
661.5348
678.1529
704.1699
751.8340
754.3026
785.7932
787.9048
788.6642
790.1631
799.1860
814.8539
824.2339
826.6968
887.7189
891.1580
891.4465
894.1638
939.4984
942.1427
942.8318
944.7255
971.0775
974.7246
995.8694
997.2565
999.3901
1002.5826
1010.3937
1026.5942
1030.2004
1051.4982
1069.4180
1098.8497
1127.4301
1151.8789
1154.7039
1177.4141
1181.6445
1185.7129
1198.4247
1236.9849
1237.2374
1238.2332
1257.6834
1280.6286
1294.2055
1354.7540
1359.4439
1400.2094
1402.7898
1410.5411
1411.1485
1430.4637
1434.9203
1447.9411
1451.0862
1483.7625
1494.3489
1525.1031
1529.5011
1583.3932
1583.9202
1589.9510
1590.3997
1629.6603
1630.2407
3124.1942
3124.2239
3128.9549
3129.0176
3138.2449
3138.4787
3152.2724
3152.3513
3160.0568
3160.1835
3170.5685
3170.6698
3195.9804
3196.8708
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0009
4.0317
-0.0074
4.0317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6729
-141.6949
-148.9722
-0.0146
5.6809
0.0378
Report data
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