GENERAL INFO

Title: 000099720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2
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: -723.556612928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8464 1.2150 -1.7895 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2016 -89.3315 -96.8628 5.8917 5.7307 -7.0767

JOB |

Energies

Energy Value Units
SCF Done: -723.556598425 Eh
Zero-point correction 0.221661 Eh
Thermal correction to Energy 0.234417 Eh
Thermal correction to Enthalpy 0.235361 Eh
Thermal correction to Gibbs Free Energy 0.182501 Eh
Sum of electronic and zero-point Energies -723.334937 Eh
Sum of electronic and thermal Energies -723.322181 Eh
Sum of electronic and thermal Enthalpies -723.321237 Eh
Sum of electronic and thermal Free Energies -723.374097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 1.0260 -1.7804 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3807 -89.2962 -96.6296 5.6883 5.9754 -6.9957

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