GENERAL INFO

Title: 000164831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.784451814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3885 0.8176 0.0000 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5401 -116.3211 -142.7060 -3.7977 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -920.784449386 Eh
Zero-point correction 0.287207 Eh
Thermal correction to Energy 0.303513 Eh
Thermal correction to Enthalpy 0.304458 Eh
Thermal correction to Gibbs Free Energy 0.243748 Eh
Sum of electronic and zero-point Energies -920.497243 Eh
Sum of electronic and thermal Energies -920.480936 Eh
Sum of electronic and thermal Enthalpies -920.479992 Eh
Sum of electronic and thermal Free Energies -920.540701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 0.8237 0.0000 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7317 -116.2679 -142.7061 -3.8626 0.0001 -0.0003

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