GENERAL INFO

Title: 000130746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.087060382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 -1.6036 0.1580 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5168 -119.2286 -147.1350 11.0935 1.3292 -0.4253

JOB |

Energies

Energy Value Units
SCF Done: -997.087070308 Eh
Zero-point correction 0.312603 Eh
Thermal correction to Energy 0.331039 Eh
Thermal correction to Enthalpy 0.331983 Eh
Thermal correction to Gibbs Free Energy 0.266384 Eh
Sum of electronic and zero-point Energies -996.774467 Eh
Sum of electronic and thermal Energies -996.756031 Eh
Sum of electronic and thermal Enthalpies -996.755087 Eh
Sum of electronic and thermal Free Energies -996.820686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5507 1.5604 -0.1770 3.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7775 -118.9060 -147.1221 -10.4867 -1.3281 -0.4562

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