GENERAL INFO

Title: 000250611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155862
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: -534.166087819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 -1.8604 -0.2157 2.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1710 -72.4314 -74.9322 3.2676 -0.6790 -2.0106

JOB |

Energies

Energy Value Units
SCF Done: -534.166087078 Eh
Zero-point correction 0.196553 Eh
Thermal correction to Energy 0.208460 Eh
Thermal correction to Enthalpy 0.209404 Eh
Thermal correction to Gibbs Free Energy 0.156470 Eh
Sum of electronic and zero-point Energies -533.969534 Eh
Sum of electronic and thermal Energies -533.957627 Eh
Sum of electronic and thermal Enthalpies -533.956683 Eh
Sum of electronic and thermal Free Energies -534.009617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5270 -2.1685 0.0681 2.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3069 -70.3234 -74.2929 6.7281 -0.8091 -2.4328

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