GENERAL INFO

Title: 000076503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48737
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: -721.063933433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8060 4.1605 -0.0019 7.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0779 -77.2441 -95.9111 5.9580 -0.0053 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -721.063940335 Eh
Zero-point correction 0.175543 Eh
Thermal correction to Energy 0.187108 Eh
Thermal correction to Enthalpy 0.188052 Eh
Thermal correction to Gibbs Free Energy 0.137485 Eh
Sum of electronic and zero-point Energies -720.888398 Eh
Sum of electronic and thermal Energies -720.876832 Eh
Sum of electronic and thermal Enthalpies -720.875888 Eh
Sum of electronic and thermal Free Energies -720.926455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8460 4.0944 0.0019 7.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2444 -77.0384 -95.9112 -5.3074 -0.0052 -0.0002

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