GENERAL INFO

Title: 000135688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -972.610603698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9908 -3.2921 0.0013 8.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0134 -114.8137 -137.2239 18.0914 -0.0065 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -972.610602170 Eh
Zero-point correction 0.250758 Eh
Thermal correction to Energy 0.266771 Eh
Thermal correction to Enthalpy 0.267715 Eh
Thermal correction to Gibbs Free Energy 0.207162 Eh
Sum of electronic and zero-point Energies -972.359845 Eh
Sum of electronic and thermal Energies -972.343831 Eh
Sum of electronic and thermal Enthalpies -972.342887 Eh
Sum of electronic and thermal Free Energies -972.403441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0398 3.1703 0.0013 8.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4673 -114.1281 -137.2240 17.2131 0.0064 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License