GENERAL INFO

Title: 000238502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145452
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: -534.158185343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.3093 2.8231 3.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2511 -67.6074 -78.5144 -1.7724 1.8398 -3.5956

JOB |

Energies

Energy Value Units
SCF Done: -534.158248536 Eh
Zero-point correction 0.194470 Eh
Thermal correction to Energy 0.206574 Eh
Thermal correction to Enthalpy 0.207518 Eh
Thermal correction to Gibbs Free Energy 0.154528 Eh
Sum of electronic and zero-point Energies -533.963778 Eh
Sum of electronic and thermal Energies -533.951675 Eh
Sum of electronic and thermal Enthalpies -533.950731 Eh
Sum of electronic and thermal Free Energies -534.003721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -2.5808 -1.7393 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7720 -72.9083 -72.8840 1.7937 -2.2177 -6.0626

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