GENERAL INFO

Title: 000017271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11842
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: -629.872673068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3846 -0.3906 0.0844 6.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6569 -72.9602 -89.5689 0.7058 0.3663 0.5683

JOB |

Energies

Energy Value Units
SCF Done: -629.872669665 Eh
Zero-point correction 0.181005 Eh
Thermal correction to Energy 0.192079 Eh
Thermal correction to Enthalpy 0.193023 Eh
Thermal correction to Gibbs Free Energy 0.143940 Eh
Sum of electronic and zero-point Energies -629.691665 Eh
Sum of electronic and thermal Energies -629.680591 Eh
Sum of electronic and thermal Enthalpies -629.679647 Eh
Sum of electronic and thermal Free Energies -629.728730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3949 0.1773 -0.0002 6.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0054 -73.0201 -89.5820 1.9100 0.0066 0.0122

Report data Creative Commons License
This HTML file Creative Commons License