GENERAL INFO

Title: 000009362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 1
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: -645.927336327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1087 -0.0001 1.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9920 -89.7750 -90.3886 -0.0004 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -645.927336327 Eh
Zero-point correction 0.170895 Eh
Thermal correction to Energy 0.181163 Eh
Thermal correction to Enthalpy 0.182107 Eh
Thermal correction to Gibbs Free Energy 0.135032 Eh
Sum of electronic and zero-point Energies -645.756441 Eh
Sum of electronic and thermal Energies -645.746174 Eh
Sum of electronic and thermal Enthalpies -645.745229 Eh
Sum of electronic and thermal Free Energies -645.792304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1087 -0.0001 1.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9920 -89.6794 -90.3886 0.0001 0.0000 -0.0006

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