GENERAL INFO
Title:
000068123
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40649
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 N 3
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:
-741.443324805
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4536
0.2875
0.7458
0.9191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9209
-99.6216
-108.6521
12.6041
-8.1601
-2.1595
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.443328348
Eh
Zero-point correction
0.222041
Eh
Thermal correction to Energy
0.235635
Eh
Thermal correction to Enthalpy
0.236579
Eh
Thermal correction to Gibbs Free Energy
0.179839
Eh
Sum of electronic and zero-point Energies
-741.221288
Eh
Sum of electronic and thermal Energies
-741.207693
Eh
Sum of electronic and thermal Enthalpies
-741.206749
Eh
Sum of electronic and thermal Free Energies
-741.263490
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.3098
44.8065
68.2554
92.0219
105.5756
161.4761
220.3743
241.3177
260.5207
338.0856
362.5354
382.2189
395.3309
416.2092
429.0447
505.3485
524.5850
601.9390
608.0186
639.8110
646.4075
656.8572
717.2716
721.1083
734.1491
750.2717
803.6416
814.8622
830.3103
859.1719
906.2926
916.9193
922.4141
945.9163
955.5461
959.0076
969.8971
984.5183
989.1388
1000.3991
1007.3373
1014.5413
1026.3636
1055.8438
1069.4935
1109.1848
1111.3757
1118.2350
1196.7168
1202.3156
1255.1891
1281.1059
1294.8522
1300.4575
1318.7746
1321.6529
1334.9979
1338.7489
1376.9067
1406.6272
1415.1175
1444.2262
1468.5439
1475.6926
1530.6016
1549.9723
1557.1217
1583.4162
1585.1871
1592.1219
3123.0660
3126.4678
3130.9597
3133.9986
3135.9771
3143.1454
3155.6097
3156.3556
3163.3392
3170.2145
3175.8189
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4601
0.2803
-0.7446
0.9191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5216
-99.7641
-108.8626
-12.7875
-7.9657
1.7911
Report data
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