GENERAL INFO
Title:
000123542
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/91254
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-779.503694152
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5961
-0.7697
0.4203
1.0604
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.6526
-110.1963
-114.7099
8.9672
-4.5909
-3.7295
JOB
|
Energies
Energy
Value
Units
SCF Done:
-779.503713628
Eh
Zero-point correction
0.227179
Eh
Thermal correction to Energy
0.242006
Eh
Thermal correction to Enthalpy
0.242950
Eh
Thermal correction to Gibbs Free Energy
0.183768
Eh
Sum of electronic and zero-point Energies
-779.276534
Eh
Sum of electronic and thermal Energies
-779.261708
Eh
Sum of electronic and thermal Enthalpies
-779.260764
Eh
Sum of electronic and thermal Free Energies
-779.319946
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.3864
40.2596
61.4540
63.0372
110.9566
127.3847
178.5233
228.9999
238.6482
254.4506
312.1401
332.8963
350.9225
402.5586
437.1692
446.1470
495.6495
501.8448
575.7014
577.6799
597.9889
612.1636
616.3925
622.2133
639.0552
691.8904
718.1483
750.3037
756.4645
768.4320
776.2192
779.6156
827.9092
847.8578
858.6199
883.9477
924.3089
925.4492
939.0033
972.6660
979.0077
986.5757
987.1317
1003.5857
1004.6297
1026.8065
1063.2071
1094.4424
1114.4970
1160.8894
1176.1197
1198.9391
1207.9463
1220.9784
1245.6384
1266.7920
1309.5351
1322.2815
1341.5463
1368.6602
1392.4874
1413.5804
1432.7149
1440.2252
1476.7300
1483.4848
1512.3410
1574.4396
1589.8158
1595.2151
1610.2557
1631.6688
2150.9622
3107.2334
3126.7720
3133.4084
3136.1006
3145.5953
3149.6453
3160.7809
3165.2040
3173.5279
3181.3613
3575.0276
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6109
-0.8668
0.0155
1.0606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3147
-108.2752
-116.8205
-9.6588
0.0007
0.0492
Report data
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