GENERAL INFO

Title: 000094922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -612.930974546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 1.0682 -0.2932 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9531 -93.2857 -82.8245 -8.2322 1.3159 -0.6823

JOB |

Energies

Energy Value Units
SCF Done: -612.930965612 Eh
Zero-point correction 0.185313 Eh
Thermal correction to Energy 0.197156 Eh
Thermal correction to Enthalpy 0.198100 Eh
Thermal correction to Gibbs Free Energy 0.146990 Eh
Sum of electronic and zero-point Energies -612.745653 Eh
Sum of electronic and thermal Energies -612.733810 Eh
Sum of electronic and thermal Enthalpies -612.732866 Eh
Sum of electronic and thermal Free Energies -612.783976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -1.1026 0.2419 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4545 -92.5486 -82.9152 9.4239 -0.9620 -1.2659

Report data Creative Commons License
This HTML file Creative Commons License