GENERAL INFO
Title:
000053744
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35147
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 12 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:
-837.709003749
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2415
7.6599
-3.9066
8.6019
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.5357
-95.7584
-116.5169
0.0020
0.3842
-12.3289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.708997687
Eh
Zero-point correction
0.238009
Eh
Thermal correction to Energy
0.252264
Eh
Thermal correction to Enthalpy
0.253208
Eh
Thermal correction to Gibbs Free Energy
0.196640
Eh
Sum of electronic and zero-point Energies
-837.470989
Eh
Sum of electronic and thermal Energies
-837.456734
Eh
Sum of electronic and thermal Enthalpies
-837.455790
Eh
Sum of electronic and thermal Free Energies
-837.512358
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.8617
43.5308
55.6129
73.3712
114.9424
146.6052
179.2799
240.2163
241.4927
316.6135
318.3429
356.3304
382.6787
384.5949
412.1702
432.0842
452.5095
468.5903
506.6645
520.8684
531.1337
553.4120
581.2563
605.6547
628.5704
642.8119
656.7535
668.2782
691.5157
732.4554
764.0392
764.1793
786.8757
803.8043
816.5144
852.1459
865.7944
873.1396
921.6042
965.2060
966.8599
996.4017
999.2737
1000.7868
1039.2752
1050.2889
1052.6430
1068.9806
1103.3878
1141.0863
1177.1346
1177.1675
1186.2972
1210.7513
1244.9402
1268.8893
1281.9651
1302.4719
1307.9263
1347.8792
1370.8371
1393.2522
1400.0561
1442.2319
1461.0860
1477.9182
1478.1946
1490.1721
1543.1757
1565.9633
1593.3242
1600.7578
1613.9563
1627.8106
1664.0012
3006.2764
3058.3699
3133.2396
3133.5745
3148.0658
3148.3677
3161.7027
3162.6134
3172.1185
3173.1406
3512.3158
3665.1180
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1329
7.6994
-3.8332
8.6019
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.5357
-97.0925
-116.6783
-0.0564
0.1474
-11.8161
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