GENERAL INFO

Title: 000023692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 12 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: -957.663488492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5029 3.6272 0.0000 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5092 -126.5506 -144.6358 -9.0566 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -957.663487959 Eh
Zero-point correction 0.272074 Eh
Thermal correction to Energy 0.287808 Eh
Thermal correction to Enthalpy 0.288752 Eh
Thermal correction to Gibbs Free Energy 0.229565 Eh
Sum of electronic and zero-point Energies -957.391414 Eh
Sum of electronic and thermal Energies -957.375680 Eh
Sum of electronic and thermal Enthalpies -957.374736 Eh
Sum of electronic and thermal Free Energies -957.433923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 -3.6246 0.0000 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5017 -126.4641 -144.6359 -9.0352 0.0006 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License