GENERAL INFO

Title: 000081568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52915
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: -690.254974631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 1.1339 0.3873 1.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6192 -85.9268 -92.3510 0.5033 0.8770 -7.4306

JOB |

Energies

Energy Value Units
SCF Done: -690.254957746 Eh
Zero-point correction 0.218213 Eh
Thermal correction to Energy 0.232337 Eh
Thermal correction to Enthalpy 0.233281 Eh
Thermal correction to Gibbs Free Energy 0.174866 Eh
Sum of electronic and zero-point Energies -690.036745 Eh
Sum of electronic and thermal Energies -690.022621 Eh
Sum of electronic and thermal Enthalpies -690.021676 Eh
Sum of electronic and thermal Free Energies -690.080091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4401 -1.0008 0.6966 1.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6062 -82.1781 -95.9399 -0.0834 -0.8334 4.3990

Report data Creative Commons License
This HTML file Creative Commons License