GENERAL INFO

Title: 000070875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.761977095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -0.5666 -0.0080 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6142 -98.5690 -136.2010 0.0484 -7.9866 0.0949

JOB |

Energies

Energy Value Units
SCF Done: -919.761973902 Eh
Zero-point correction 0.276106 Eh
Thermal correction to Energy 0.293813 Eh
Thermal correction to Enthalpy 0.294757 Eh
Thermal correction to Gibbs Free Energy 0.229120 Eh
Sum of electronic and zero-point Energies -919.485868 Eh
Sum of electronic and thermal Energies -919.468161 Eh
Sum of electronic and thermal Enthalpies -919.467217 Eh
Sum of electronic and thermal Free Energies -919.532854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 0.0232 -0.0057 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4631 -121.9992 -135.8160 0.0095 -0.0349 8.3226

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