GENERAL INFO
Title:
000065171
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38629
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 15 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.105188147
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5681
-0.4279
-0.2008
3.5993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-39.0329
-76.8812
-114.8931
-2.3870
1.5788
-1.4636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.105183789
Eh
Zero-point correction
0.276949
Eh
Thermal correction to Energy
0.291731
Eh
Thermal correction to Enthalpy
0.292675
Eh
Thermal correction to Gibbs Free Energy
0.234965
Eh
Sum of electronic and zero-point Energies
-764.828235
Eh
Sum of electronic and thermal Energies
-764.813453
Eh
Sum of electronic and thermal Enthalpies
-764.812509
Eh
Sum of electronic and thermal Free Energies
-764.870219
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.6500
45.9191
90.9490
113.7724
131.8056
177.5411
202.2643
206.4139
266.4088
292.4375
293.8209
309.9022
380.2917
411.5771
426.6549
449.2657
503.0055
520.5650
536.0155
545.2884
548.1748
569.7468
571.8037
602.0768
637.1121
681.8802
689.5536
724.8423
751.6131
762.6938
779.8915
783.7076
798.7236
805.0384
833.6871
849.9692
871.9445
881.6181
910.2026
916.5681
951.4517
960.3485
981.5588
984.1870
1000.1645
1013.2369
1044.7384
1056.2610
1077.5256
1099.5622
1133.8509
1161.0190
1178.1601
1208.0713
1221.9676
1232.4644
1243.1772
1249.7804
1259.4986
1303.3823
1310.0713
1326.7161
1341.3079
1349.3552
1375.2774
1401.0487
1415.4747
1421.2609
1443.7877
1469.2598
1476.7985
1479.5995
1483.7240
1487.6379
1514.4491
1532.2356
1576.5071
1588.7423
1624.5686
1634.4875
1643.9955
2993.6264
2999.0062
3054.3205
3092.8225
3102.0866
3147.9879
3153.0833
3158.7548
3165.9202
3176.9466
3179.9235
3181.5177
3181.9883
3206.7779
3600.5675
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9611
-0.4103
-0.3305
3.0077
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-39.8945
-76.8415
-114.8847
-2.6246
2.0327
1.0240
Report data
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