GENERAL INFO

Title: 000078671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -615.056274495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2944 -1.0451 0.1844 1.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2827 -82.6970 -89.8430 3.3781 3.7096 0.6172

JOB |

Energies

Energy Value Units
SCF Done: -615.056269483 Eh
Zero-point correction 0.213860 Eh
Thermal correction to Energy 0.226531 Eh
Thermal correction to Enthalpy 0.227476 Eh
Thermal correction to Gibbs Free Energy 0.173219 Eh
Sum of electronic and zero-point Energies -614.842410 Eh
Sum of electronic and thermal Energies -614.829738 Eh
Sum of electronic and thermal Enthalpies -614.828794 Eh
Sum of electronic and thermal Free Energies -614.883051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2867 -1.0508 0.1633 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3167 -82.8028 -89.8197 3.3533 3.7642 0.8029

Report data Creative Commons License
This HTML file Creative Commons License