GENERAL INFO

Title: 000240040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152777
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: -420.004308028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0650 -1.3834 -1.7587 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0662 -54.8336 -55.6620 0.1954 -0.1538 -1.8782

JOB |

Energies

Energy Value Units
SCF Done: -420.004291887 Eh
Zero-point correction 0.181091 Eh
Thermal correction to Energy 0.190961 Eh
Thermal correction to Enthalpy 0.191905 Eh
Thermal correction to Gibbs Free Energy 0.144394 Eh
Sum of electronic and zero-point Energies -419.823201 Eh
Sum of electronic and thermal Energies -419.813331 Eh
Sum of electronic and thermal Enthalpies -419.812386 Eh
Sum of electronic and thermal Free Energies -419.859898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7919 1.1136 -2.0673 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9604 -54.6218 -56.3189 0.3593 -0.3688 2.0016

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