GENERAL INFO

Title: 000270761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.144018140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -0.7802 1.3661 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1578 -75.0842 -61.0794 -0.8591 -1.3633 -1.9561

JOB |

Energies

Energy Value Units
SCF Done: -534.144050507 Eh
Zero-point correction 0.195959 Eh
Thermal correction to Energy 0.207957 Eh
Thermal correction to Enthalpy 0.208901 Eh
Thermal correction to Gibbs Free Energy 0.157157 Eh
Sum of electronic and zero-point Energies -533.948092 Eh
Sum of electronic and thermal Energies -533.936093 Eh
Sum of electronic and thermal Enthalpies -533.935149 Eh
Sum of electronic and thermal Free Energies -533.986893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1169 1.4418 -0.6235 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9477 -61.0406 -75.3649 1.3889 0.1542 -0.4124

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