GENERAL INFO

Title: 000078259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -689.035047789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -2.4765 -0.2652 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1062 -93.3281 -94.1424 2.4926 0.1391 -6.2350

JOB |

Energies

Energy Value Units
SCF Done: -689.035049070 Eh
Zero-point correction 0.198950 Eh
Thermal correction to Energy 0.210702 Eh
Thermal correction to Enthalpy 0.211646 Eh
Thermal correction to Gibbs Free Energy 0.160815 Eh
Sum of electronic and zero-point Energies -688.836099 Eh
Sum of electronic and thermal Energies -688.824347 Eh
Sum of electronic and thermal Enthalpies -688.823403 Eh
Sum of electronic and thermal Free Energies -688.874234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7889 -2.4592 -0.3569 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0546 -92.9915 -94.5956 2.3402 0.1820 -6.1536

Report data Creative Commons License
This HTML file Creative Commons License