GENERAL INFO

Title: 000257056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O
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: -420.048470945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0796 0.0002 -0.9825 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8676 -46.3843 -56.0343 -0.0003 1.5570 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -420.048470150 Eh
Zero-point correction 0.180755 Eh
Thermal correction to Energy 0.190168 Eh
Thermal correction to Enthalpy 0.191112 Eh
Thermal correction to Gibbs Free Energy 0.147156 Eh
Sum of electronic and zero-point Energies -419.867715 Eh
Sum of electronic and thermal Energies -419.858302 Eh
Sum of electronic and thermal Enthalpies -419.857358 Eh
Sum of electronic and thermal Free Energies -419.901314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1048 0.0000 -0.8425 5.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7509 -46.3841 -55.9271 0.0000 -1.1435 0.0000

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