GENERAL INFO

Title: 000072901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45345
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: -645.963171554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8602 -1.2928 0.0000 6.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1244 -75.1659 -90.4392 -11.9493 0.0015 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -645.963171245 Eh
Zero-point correction 0.171010 Eh
Thermal correction to Energy 0.181600 Eh
Thermal correction to Enthalpy 0.182544 Eh
Thermal correction to Gibbs Free Energy 0.134671 Eh
Sum of electronic and zero-point Energies -645.792161 Eh
Sum of electronic and thermal Energies -645.781571 Eh
Sum of electronic and thermal Enthalpies -645.780627 Eh
Sum of electronic and thermal Free Energies -645.828500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8542 -1.3243 0.0000 6.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0109 -75.1152 -90.4392 -11.6988 0.0014 0.0006

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