GENERAL INFO

Title: 000068478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43473
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: -645.984223449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6329 -1.3162 0.0000 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8386 -90.6997 -90.3154 0.2150 -0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -645.984223837 Eh
Zero-point correction 0.171352 Eh
Thermal correction to Energy 0.181697 Eh
Thermal correction to Enthalpy 0.182641 Eh
Thermal correction to Gibbs Free Energy 0.135299 Eh
Sum of electronic and zero-point Energies -645.812872 Eh
Sum of electronic and thermal Energies -645.802527 Eh
Sum of electronic and thermal Enthalpies -645.801583 Eh
Sum of electronic and thermal Free Energies -645.848925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6185 -1.3338 0.0000 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8973 -90.6418 -90.3155 0.1288 -0.0005 -0.0002

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