GENERAL INFO

Title: 000148832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -721.153231080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2816 0.3048 -0.0004 3.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9012 -80.0793 -95.7308 -9.0998 0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -721.153233471 Eh
Zero-point correction 0.176022 Eh
Thermal correction to Energy 0.187763 Eh
Thermal correction to Enthalpy 0.188707 Eh
Thermal correction to Gibbs Free Energy 0.137839 Eh
Sum of electronic and zero-point Energies -720.977211 Eh
Sum of electronic and thermal Energies -720.965471 Eh
Sum of electronic and thermal Enthalpies -720.964527 Eh
Sum of electronic and thermal Free Energies -721.015395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2760 -0.3601 0.0004 3.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9867 -80.4193 -95.7308 9.2845 -0.0004 -0.0007

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