GENERAL INFO

Title: 000138321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 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: -837.515307490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 -0.0015 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0829 -139.3116 -104.0228 10.3270 10.1287 13.6985

JOB |

Energies

Energy Value Units
SCF Done: -837.515228465 Eh
Zero-point correction 0.308884 Eh
Thermal correction to Energy 0.330233 Eh
Thermal correction to Enthalpy 0.331177 Eh
Thermal correction to Gibbs Free Energy 0.258050 Eh
Sum of electronic and zero-point Energies -837.206345 Eh
Sum of electronic and thermal Energies -837.184996 Eh
Sum of electronic and thermal Enthalpies -837.184051 Eh
Sum of electronic and thermal Free Energies -837.257179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0016 -0.0013 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8013 -133.7665 -108.8462 12.5236 7.9205 18.3959

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