GENERAL INFO

Title: 000250660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O
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: -722.096876225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 -0.9268 -0.0001 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7120 -100.8507 -101.3655 3.9090 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -722.096876174 Eh
Zero-point correction 0.183315 Eh
Thermal correction to Energy 0.194778 Eh
Thermal correction to Enthalpy 0.195723 Eh
Thermal correction to Gibbs Free Energy 0.145691 Eh
Sum of electronic and zero-point Energies -721.913561 Eh
Sum of electronic and thermal Energies -721.902098 Eh
Sum of electronic and thermal Enthalpies -721.901154 Eh
Sum of electronic and thermal Free Energies -721.951185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4221 -0.9267 0.0001 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7086 -100.7968 -101.3655 -3.9487 0.0010 -0.0002

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