GENERAL INFO

Title: 000258762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.522311203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9414 -0.9247 0.0014 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9602 -80.5788 -96.6883 2.6272 -0.0053 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -723.522286173 Eh
Zero-point correction 0.218186 Eh
Thermal correction to Energy 0.231666 Eh
Thermal correction to Enthalpy 0.232610 Eh
Thermal correction to Gibbs Free Energy 0.177919 Eh
Sum of electronic and zero-point Energies -723.304100 Eh
Sum of electronic and thermal Energies -723.290620 Eh
Sum of electronic and thermal Enthalpies -723.289676 Eh
Sum of electronic and thermal Free Energies -723.344368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8748 -1.0530 0.0002 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7200 -80.2354 -96.6889 2.3525 0.0003 0.0004

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