GENERAL INFO
Title:
000059003
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37987
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-497.116643157
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6419
3.2863
-0.3985
3.3720
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.3371
-57.8475
-77.4767
-2.7204
1.3944
-1.1799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-497.116662776
Eh
Zero-point correction
0.197944
Eh
Thermal correction to Energy
0.209703
Eh
Thermal correction to Enthalpy
0.210647
Eh
Thermal correction to Gibbs Free Energy
0.161070
Eh
Sum of electronic and zero-point Energies
-496.918719
Eh
Sum of electronic and thermal Energies
-496.906960
Eh
Sum of electronic and thermal Enthalpies
-496.906016
Eh
Sum of electronic and thermal Free Energies
-496.955592
Eh
IR spectrum
Selected frequency:
.... select ....
Base
79.6683
108.3878
125.1087
129.8608
183.7513
219.9214
248.2975
261.9900
307.5721
321.5519
329.9928
427.6358
445.9387
463.6067
537.1530
540.2405
550.1443
578.4016
582.8011
647.1413
693.6945
727.2555
781.5789
802.3312
846.3812
857.9705
941.0121
968.9771
971.1224
1030.6697
1036.2526
1045.9639
1076.8498
1128.4739
1167.6682
1186.7730
1234.4784
1287.6629
1311.2716
1352.0245
1391.8949
1407.2390
1416.5892
1429.3313
1461.9189
1465.7176
1469.7387
1472.4753
1479.9585
1495.7888
1598.6047
1608.6487
1640.9020
1645.2089
2962.2097
2964.1263
3029.3998
3033.5971
3072.3121
3094.7678
3113.4772
3132.6504
3155.5376
3535.7404
3602.0743
3669.7348
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4838
-3.2972
0.5157
3.3721
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.1320
-58.5795
-77.3944
3.0353
-1.5390
-1.7181
Report data
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