GENERAL INFO

Title: 000149205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84248
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: -995.930380030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5392 2.5474 0.0003 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4325 -118.0832 -147.9908 -16.2611 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -995.930380516 Eh
Zero-point correction 0.290648 Eh
Thermal correction to Energy 0.308311 Eh
Thermal correction to Enthalpy 0.309256 Eh
Thermal correction to Gibbs Free Energy 0.245733 Eh
Sum of electronic and zero-point Energies -995.639732 Eh
Sum of electronic and thermal Energies -995.622069 Eh
Sum of electronic and thermal Enthalpies -995.621125 Eh
Sum of electronic and thermal Free Energies -995.684647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5429 2.5451 0.0003 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7180 -118.1276 -147.9908 -15.9647 -0.0013 -0.0002

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