GENERAL INFO
Title:
000124490
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90804
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 15 N 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:
-862.830305816
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1564
1.1449
-0.0289
1.1559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0565
-104.9487
-137.9422
0.7922
0.0811
-0.6612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-862.830305740
Eh
Zero-point correction
0.291625
Eh
Thermal correction to Energy
0.308151
Eh
Thermal correction to Enthalpy
0.309095
Eh
Thermal correction to Gibbs Free Energy
0.246085
Eh
Sum of electronic and zero-point Energies
-862.538681
Eh
Sum of electronic and thermal Energies
-862.522155
Eh
Sum of electronic and thermal Enthalpies
-862.521211
Eh
Sum of electronic and thermal Free Energies
-862.584221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.2110
35.8735
43.9883
83.7023
103.1152
137.2353
142.9835
197.7292
200.9010
243.8135
268.2233
297.5794
324.7331
404.0695
404.6893
420.5525
426.4509
429.3020
485.5741
496.9922
511.1479
522.8638
528.2013
576.2569
604.8989
615.7798
622.2171
655.6441
695.3970
700.7501
708.4060
740.2538
762.1144
773.8935
791.5676
818.4850
827.1813
840.3711
846.0533
860.2096
867.9941
895.3412
899.5369
923.0006
923.8230
965.8868
976.7770
978.0408
986.9186
987.7485
992.0218
1003.2678
1006.7131
1020.5005
1026.2087
1045.3391
1081.8122
1090.6305
1140.0429
1155.5797
1169.7243
1172.6547
1189.0040
1192.4337
1215.3183
1229.5127
1239.4736
1243.6630
1276.3977
1299.9272
1323.8824
1336.7128
1342.4510
1377.0328
1385.9324
1408.6165
1415.3950
1421.5941
1440.1943
1449.1216
1484.5173
1493.5017
1507.5923
1550.9572
1580.3326
1583.8934
1609.2542
1610.4524
1626.2192
1645.1303
3104.9605
3114.1362
3117.2698
3120.9384
3121.6650
3125.5338
3126.6758
3135.6499
3138.7294
3143.0592
3148.5863
3152.3246
3155.4219
3164.9868
3172.1240
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1634
-1.1443
0.0050
1.1559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0350
-104.9293
-137.9555
-0.8163
0.0313
0.0394
Report data
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