GENERAL INFO

Title: 000163694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -995.898819379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4239 -1.2189 0.7163 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4298 -118.4183 -146.4690 -0.4995 4.5608 -2.1401

JOB |

Energies

Energy Value Units
SCF Done: -995.898793742 Eh
Zero-point correction 0.290876 Eh
Thermal correction to Energy 0.308233 Eh
Thermal correction to Enthalpy 0.309177 Eh
Thermal correction to Gibbs Free Energy 0.246627 Eh
Sum of electronic and zero-point Energies -995.607918 Eh
Sum of electronic and thermal Energies -995.590561 Eh
Sum of electronic and thermal Enthalpies -995.589617 Eh
Sum of electronic and thermal Free Energies -995.652167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4373 -1.1994 0.7224 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4289 -118.2012 -146.4190 -0.6731 4.8059 -2.0196

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