GENERAL INFO

Title: 000080664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 1
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: -629.964417493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4839 2.1723 0.0019 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9481 -82.6095 -92.3428 4.2389 -0.0032 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -629.964409799 Eh
Zero-point correction 0.183800 Eh
Thermal correction to Energy 0.194720 Eh
Thermal correction to Enthalpy 0.195664 Eh
Thermal correction to Gibbs Free Energy 0.147429 Eh
Sum of electronic and zero-point Energies -629.780610 Eh
Sum of electronic and thermal Energies -629.769690 Eh
Sum of electronic and thermal Enthalpies -629.768746 Eh
Sum of electronic and thermal Free Energies -629.816981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4273 -2.2098 0.0019 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8954 -82.6627 -92.3428 3.7437 0.0031 0.0072

Report data Creative Commons License
This HTML file Creative Commons License