GENERAL INFO

Title: 000245674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
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: -612.784012711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3718 -0.5757 -0.5771 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4644 -98.0313 -76.2568 -9.9588 2.5321 -2.5071

JOB |

Energies

Energy Value Units
SCF Done: -612.784000506 Eh
Zero-point correction 0.183456 Eh
Thermal correction to Energy 0.194449 Eh
Thermal correction to Enthalpy 0.195394 Eh
Thermal correction to Gibbs Free Energy 0.146050 Eh
Sum of electronic and zero-point Energies -612.600545 Eh
Sum of electronic and thermal Energies -612.589551 Eh
Sum of electronic and thermal Enthalpies -612.588607 Eh
Sum of electronic and thermal Free Energies -612.637951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3619 -0.5796 -0.5951 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9207 -97.3551 -76.4497 -10.4693 1.9773 -3.5039

Report data Creative Commons License
This HTML file Creative Commons License