GENERAL INFO

Title: 000228402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142370
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: -420.011763772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0295 2.1484 0.1891 4.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4090 -48.0303 -56.2077 -5.5511 -3.6648 -1.6156

JOB |

Energies

Energy Value Units
SCF Done: -420.011762672 Eh
Zero-point correction 0.181203 Eh
Thermal correction to Energy 0.190135 Eh
Thermal correction to Enthalpy 0.191079 Eh
Thermal correction to Gibbs Free Energy 0.147759 Eh
Sum of electronic and zero-point Energies -419.830560 Eh
Sum of electronic and thermal Energies -419.821628 Eh
Sum of electronic and thermal Enthalpies -419.820684 Eh
Sum of electronic and thermal Free Energies -419.864004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9604 2.2628 0.2925 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4216 -48.3853 -56.3874 -6.1925 -3.8425 -1.7337

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