GENERAL INFO
Title:
000109959
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84857
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 12 N 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:
-839.612041540
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5345
3.2853
-0.0005
4.1493
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4281
-109.7479
-129.5306
-9.6456
0.0032
-0.0022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-839.612041397
Eh
Zero-point correction
0.252925
Eh
Thermal correction to Energy
0.267091
Eh
Thermal correction to Enthalpy
0.268035
Eh
Thermal correction to Gibbs Free Energy
0.212106
Eh
Sum of electronic and zero-point Energies
-839.359117
Eh
Sum of electronic and thermal Energies
-839.344951
Eh
Sum of electronic and thermal Enthalpies
-839.344006
Eh
Sum of electronic and thermal Free Energies
-839.399935
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.3545
75.9710
119.1999
121.3322
165.7623
219.0180
223.8149
262.3453
291.3805
326.0781
364.1176
379.4853
401.6309
442.9649
463.5134
466.3937
491.9373
517.8119
539.2800
541.2253
573.6400
581.7909
615.3154
627.1125
701.0225
702.5833
728.0075
736.3817
740.4350
750.6057
752.8289
759.4417
783.1040
786.4909
822.6023
823.0275
847.6411
854.1040
866.8686
869.1269
904.9621
908.0386
927.7139
933.7955
949.0824
971.7613
978.6811
990.7676
1003.2261
1006.5835
1103.6468
1123.1814
1148.5939
1168.0685
1172.2809
1178.8766
1193.8975
1208.6719
1247.6785
1257.4488
1267.8588
1279.5885
1291.2810
1304.4677
1362.3618
1373.5857
1388.6529
1416.8412
1430.1083
1438.1849
1448.2042
1470.7079
1471.5553
1478.6501
1523.0224
1550.1550
1572.0231
1593.1167
1610.6851
1628.4055
1644.0134
3115.3656
3118.7852
3121.7170
3124.2727
3127.7652
3136.8446
3143.4382
3158.9721
3161.8730
3162.3804
3172.1010
3175.4647
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5236
3.2937
0.0005
4.1493
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.3755
-109.9314
-129.5306
9.6810
0.0023
0.0032
Report data
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