GENERAL INFO

Title: 000028014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.862615199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8983 1.2164 -2.4523 6.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4435 -71.5285 -73.9301 -2.0036 11.0378 -2.3319

JOB |

Energies

Energy Value Units
SCF Done: -574.862583546 Eh
Zero-point correction 0.179742 Eh
Thermal correction to Energy 0.190611 Eh
Thermal correction to Enthalpy 0.191555 Eh
Thermal correction to Gibbs Free Energy 0.141004 Eh
Sum of electronic and zero-point Energies -574.682841 Eh
Sum of electronic and thermal Energies -574.671973 Eh
Sum of electronic and thermal Enthalpies -574.671028 Eh
Sum of electronic and thermal Free Energies -574.721580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0101 -2.2610 -1.0227 6.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0993 -69.4185 -75.6861 -7.4405 -7.3501 -1.7376

Report data Creative Commons License
This HTML file Creative Commons License