GENERAL INFO

Title: 000008513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -798.484693524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0051 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4226 -103.6101 -109.1558 6.0157 -0.0054 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -798.484680724 Eh
Zero-point correction 0.210807 Eh
Thermal correction to Energy 0.224186 Eh
Thermal correction to Enthalpy 0.225130 Eh
Thermal correction to Gibbs Free Energy 0.171513 Eh
Sum of electronic and zero-point Energies -798.273873 Eh
Sum of electronic and thermal Energies -798.260495 Eh
Sum of electronic and thermal Enthalpies -798.259551 Eh
Sum of electronic and thermal Free Energies -798.313167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0051 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8538 -104.1806 -109.1553 -3.6766 0.0104 -0.0156

Report data Creative Commons License
This HTML file Creative Commons License