GENERAL INFO

Title: 000147799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 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: -935.749514331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5756 -5.6864 -0.0005 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0507 -126.2487 -132.3745 -14.7746 0.0005 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -935.749515197 Eh
Zero-point correction 0.266889 Eh
Thermal correction to Energy 0.281663 Eh
Thermal correction to Enthalpy 0.282607 Eh
Thermal correction to Gibbs Free Energy 0.225488 Eh
Sum of electronic and zero-point Energies -935.482626 Eh
Sum of electronic and thermal Energies -935.467852 Eh
Sum of electronic and thermal Enthalpies -935.466908 Eh
Sum of electronic and thermal Free Energies -935.524028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6456 5.6418 0.0005 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2106 -125.7293 -132.3746 14.7239 0.0004 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License