GENERAL INFO

Title: 000004733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 10 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: -1143.82545898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9825 -170.6122 -149.0813 0.0004 -0.0054 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1143.82545898 Eh
Zero-point correction 0.253919 Eh
Thermal correction to Energy 0.272533 Eh
Thermal correction to Enthalpy 0.273477 Eh
Thermal correction to Gibbs Free Energy 0.206605 Eh
Sum of electronic and zero-point Energies -1143.571540 Eh
Sum of electronic and thermal Energies -1143.552926 Eh
Sum of electronic and thermal Enthalpies -1143.551982 Eh
Sum of electronic and thermal Free Energies -1143.618854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9825 -170.6121 -149.0813 0.0000 0.0054 -0.0019

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