GENERAL INFO

Title: 000010241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -574.657504909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8791 -0.0001 3.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4077 -81.0775 -85.0284 -0.0001 0.0000 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -574.657504909 Eh
Zero-point correction 0.166707 Eh
Thermal correction to Energy 0.176404 Eh
Thermal correction to Enthalpy 0.177348 Eh
Thermal correction to Gibbs Free Energy 0.131483 Eh
Sum of electronic and zero-point Energies -574.490798 Eh
Sum of electronic and thermal Energies -574.481101 Eh
Sum of electronic and thermal Enthalpies -574.480157 Eh
Sum of electronic and thermal Free Energies -574.526022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8790 0.0001 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4077 -81.0269 -85.0284 0.0000 0.0000 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License