GENERAL INFO

Title: 000136047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
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: -575.841735384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0744 -0.6312 0.8494 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0241 -73.0180 -86.7114 -3.0732 0.2067 2.1102

JOB |

Energies

Energy Value Units
SCF Done: -575.841730017 Eh
Zero-point correction 0.189431 Eh
Thermal correction to Energy 0.199445 Eh
Thermal correction to Enthalpy 0.200390 Eh
Thermal correction to Gibbs Free Energy 0.153901 Eh
Sum of electronic and zero-point Energies -575.652299 Eh
Sum of electronic and thermal Energies -575.642285 Eh
Sum of electronic and thermal Enthalpies -575.641340 Eh
Sum of electronic and thermal Free Energies -575.687829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0682 -0.6359 0.8537 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9739 -73.0123 -86.7592 -3.0039 0.2256 1.9989

Report data Creative Commons License
This HTML file Creative Commons License