GENERAL INFO

Title: 000193146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 4
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: -1068.87836422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2008 -1.7497 2.2683 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3788 -135.3319 -133.2601 -17.4829 1.4145 -3.1862

JOB |

Energies

Energy Value Units
SCF Done: -1068.87838512 Eh
Zero-point correction 0.262728 Eh
Thermal correction to Energy 0.281250 Eh
Thermal correction to Enthalpy 0.282194 Eh
Thermal correction to Gibbs Free Energy 0.215222 Eh
Sum of electronic and zero-point Energies -1068.615657 Eh
Sum of electronic and thermal Energies -1068.597135 Eh
Sum of electronic and thermal Enthalpies -1068.596191 Eh
Sum of electronic and thermal Free Energies -1068.663164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3082 -2.1116 1.8065 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0989 -134.5648 -134.3050 -17.1653 0.0946 -4.4578

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