GENERAL INFO

Title: 000186764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -918.625706979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0797 -1.6366 -0.0083 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8636 -109.6820 -134.6572 -0.9720 -0.0701 0.1512

JOB |

Energies

Energy Value Units
SCF Done: -918.625687219 Eh
Zero-point correction 0.256896 Eh
Thermal correction to Energy 0.272881 Eh
Thermal correction to Enthalpy 0.273825 Eh
Thermal correction to Gibbs Free Energy 0.214270 Eh
Sum of electronic and zero-point Energies -918.368792 Eh
Sum of electronic and thermal Energies -918.352806 Eh
Sum of electronic and thermal Enthalpies -918.351862 Eh
Sum of electronic and thermal Free Energies -918.411418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0266 -1.7021 0.0013 2.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8812 -109.5833 -134.6584 1.1624 -0.0052 0.0070

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