GENERAL INFO

Title: 000266561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O2
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: -759.069729980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6289 0.7673 -0.0408 10.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3790 -88.4461 -99.3644 2.6046 -0.3579 0.4125

JOB |

Energies

Energy Value Units
SCF Done: -759.069758618 Eh
Zero-point correction 0.178672 Eh
Thermal correction to Energy 0.191753 Eh
Thermal correction to Enthalpy 0.192697 Eh
Thermal correction to Gibbs Free Energy 0.138579 Eh
Sum of electronic and zero-point Energies -758.891087 Eh
Sum of electronic and thermal Energies -758.878005 Eh
Sum of electronic and thermal Enthalpies -758.877061 Eh
Sum of electronic and thermal Free Energies -758.931179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5749 -1.3122 0.1251 10.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1845 -88.8744 -99.3862 -4.1039 0.6146 0.2756

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