GENERAL INFO

Title: 000285749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.272959325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4523 4.6742 1.4090 5.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8278 -88.2706 -97.4285 5.5716 4.4746 4.5084

JOB |

Energies

Energy Value Units
SCF Done: -723.272983210 Eh
Zero-point correction 0.205098 Eh
Thermal correction to Energy 0.217902 Eh
Thermal correction to Enthalpy 0.218846 Eh
Thermal correction to Gibbs Free Energy 0.164774 Eh
Sum of electronic and zero-point Energies -723.067885 Eh
Sum of electronic and thermal Energies -723.055081 Eh
Sum of electronic and thermal Enthalpies -723.054137 Eh
Sum of electronic and thermal Free Energies -723.108209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5745 4.7263 -0.7968 5.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3443 -86.8903 -99.4136 7.3765 1.9383 -0.6030

Report data Creative Commons License
This HTML file Creative Commons License