GENERAL INFO

Title: 000089297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.164722021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 -0.5623 1.5134 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4295 -91.5581 -102.7227 6.2761 -9.0083 -0.4213

JOB |

Energies

Energy Value Units
SCF Done: -728.164723848 Eh
Zero-point correction 0.219193 Eh
Thermal correction to Energy 0.236436 Eh
Thermal correction to Enthalpy 0.237380 Eh
Thermal correction to Gibbs Free Energy 0.167879 Eh
Sum of electronic and zero-point Energies -727.945531 Eh
Sum of electronic and thermal Energies -727.928288 Eh
Sum of electronic and thermal Enthalpies -727.927344 Eh
Sum of electronic and thermal Free Energies -727.996845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1953 -0.8439 1.3532 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2486 -91.4226 -102.0816 8.0162 -7.4604 1.4599

Report data Creative Commons License
This HTML file Creative Commons License