GENERAL INFO
Title:
000053663
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35191
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 12 N 2 O 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:
-495.087937112
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6172
-3.2272
-1.3749
6.6225
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.9921
-63.8308
-58.5276
4.0174
1.9631
-0.6309
JOB
|
Energies
Energy
Value
Units
SCF Done:
-495.087869468
Eh
Zero-point correction
0.183710
Eh
Thermal correction to Energy
0.193768
Eh
Thermal correction to Enthalpy
0.194712
Eh
Thermal correction to Gibbs Free Energy
0.147873
Eh
Sum of electronic and zero-point Energies
-494.904159
Eh
Sum of electronic and thermal Energies
-494.894102
Eh
Sum of electronic and thermal Enthalpies
-494.893158
Eh
Sum of electronic and thermal Free Energies
-494.939996
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8149
115.8109
140.6479
210.0218
251.3143
281.9884
294.6381
325.0261
341.6163
376.4451
413.5079
448.2708
479.1356
511.2323
651.3066
779.9321
809.9281
822.5972
857.3200
891.1899
921.6766
969.4820
985.5106
1000.2958
1049.4505
1076.7542
1109.7568
1127.1598
1164.1266
1195.9464
1214.6963
1229.5478
1247.8531
1266.0806
1305.6729
1313.5938
1326.2112
1333.6245
1347.0555
1354.3187
1364.1799
1368.9703
1400.2598
1452.5494
1458.5530
1460.3768
1467.3992
1473.4053
2930.2399
2962.1790
2970.9075
2984.4819
2989.1593
2995.1934
3028.9147
3037.0576
3046.0483
3050.5155
3069.4854
3562.9858
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7412
2.9289
1.5219
6.6224
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0422
-63.2914
-58.7671
-3.8783
-2.5648
-0.7190
Report data
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