GENERAL INFO
Title:
000104916
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86950
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 11 N 3 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:
-854.663236888
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2879
-6.2293
1.3436
6.3791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.6745
-113.3217
-120.3733
2.6584
0.5931
0.7486
JOB
|
Energies
Energy
Value
Units
SCF Done:
-854.663275057
Eh
Zero-point correction
0.233188
Eh
Thermal correction to Energy
0.247898
Eh
Thermal correction to Enthalpy
0.248842
Eh
Thermal correction to Gibbs Free Energy
0.190899
Eh
Sum of electronic and zero-point Energies
-854.430087
Eh
Sum of electronic and thermal Energies
-854.415377
Eh
Sum of electronic and thermal Enthalpies
-854.414433
Eh
Sum of electronic and thermal Free Energies
-854.472376
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.6789
46.2811
86.6380
93.8757
119.3262
189.0731
216.3877
237.9454
266.4849
282.7002
302.8486
337.1547
372.3052
406.2128
431.5375
462.3302
478.1130
487.0735
508.5663
511.0021
585.4206
590.7192
611.7139
623.7990
642.0731
648.6138
694.0313
713.4514
725.7301
758.4223
764.3997
770.5335
798.5489
804.5117
837.9558
860.6750
877.2138
910.0643
940.7508
962.6905
964.1452
971.8167
983.8764
995.3704
998.1997
1018.3554
1024.2694
1046.0914
1083.1127
1091.7341
1146.5564
1157.3312
1175.5163
1180.5513
1194.4593
1199.0029
1266.5265
1286.8490
1304.2591
1328.2303
1350.1394
1372.1070
1380.9254
1392.0521
1421.5753
1443.0028
1448.2197
1456.0479
1488.0580
1522.6661
1568.2536
1586.1400
1588.7967
1611.6534
1632.7263
1644.2063
3117.8677
3131.7240
3140.8158
3141.4702
3143.9846
3153.3099
3159.2797
3169.0238
3174.9718
3192.4005
3511.0895
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2313
-6.2789
1.1026
6.3792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.6452
-113.6174
-120.2674
2.7793
0.6633
0.9163
Report data
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