GENERAL INFO

Title: 000099889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.234693700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7591 0.0437 0.5438 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7300 -79.0088 -101.2366 -2.8569 0.1823 3.7741

JOB |

Energies

Energy Value Units
SCF Done: -690.234696033 Eh
Zero-point correction 0.220165 Eh
Thermal correction to Energy 0.233198 Eh
Thermal correction to Enthalpy 0.234142 Eh
Thermal correction to Gibbs Free Energy 0.181043 Eh
Sum of electronic and zero-point Energies -690.014531 Eh
Sum of electronic and thermal Energies -690.001498 Eh
Sum of electronic and thermal Enthalpies -690.000554 Eh
Sum of electronic and thermal Free Energies -690.053653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 0.0360 0.5325 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8123 -78.8759 -101.3250 -2.6893 0.0917 3.5828

Report data Creative Commons License
This HTML file Creative Commons License