GENERAL INFO
Title:
000117253
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89653
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 17 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:
-402.514314331
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0373
0.6305
0.2343
1.2363
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.0671
-59.3263
-56.1873
-9.7949
2.7223
2.2828
JOB
|
Energies
Energy
Value
Units
SCF Done:
-402.514198153
Eh
Zero-point correction
0.234573
Eh
Thermal correction to Energy
0.247274
Eh
Thermal correction to Enthalpy
0.248218
Eh
Thermal correction to Gibbs Free Energy
0.195601
Eh
Sum of electronic and zero-point Energies
-402.279625
Eh
Sum of electronic and thermal Energies
-402.266925
Eh
Sum of electronic and thermal Enthalpies
-402.265980
Eh
Sum of electronic and thermal Free Energies
-402.318597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3943
57.9959
90.4021
117.4758
134.6546
184.0997
215.9799
217.4583
255.1351
262.3252
272.9483
325.9347
356.1853
414.6153
429.0743
475.8186
530.0606
565.2708
613.8085
668.1882
818.4146
839.4967
860.2990
879.9561
903.1210
963.5602
1010.9043
1014.0543
1076.4795
1079.3871
1111.6543
1116.4547
1135.5406
1164.1926
1195.1428
1207.7660
1273.1063
1289.5066
1308.2277
1321.6583
1324.1500
1334.9365
1351.9265
1363.2953
1374.7699
1376.5702
1450.6930
1461.4272
1463.5394
1468.6616
1480.6012
1481.7238
1483.9858
1640.9657
1642.1025
2833.5595
2917.6698
2961.1802
2965.2081
2973.9304
2978.5303
3006.4177
3042.8090
3059.8514
3068.6064
3079.0114
3083.4464
3387.2919
3462.8830
3473.7852
3589.7776
3602.7314
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0272
0.6630
-0.1809
1.2359
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.0237
-59.0472
-56.6022
9.5239
3.7286
-2.4312
Report data
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