GENERAL INFO

Title: 000052220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1073.22490939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0753 0.4003 -0.0327 4.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3992 -126.7004 -158.5328 5.2178 -1.5518 1.0166

JOB |

Energies

Energy Value Units
SCF Done: -1073.22489701 Eh
Zero-point correction 0.325767 Eh
Thermal correction to Energy 0.344855 Eh
Thermal correction to Enthalpy 0.345799 Eh
Thermal correction to Gibbs Free Energy 0.279345 Eh
Sum of electronic and zero-point Energies -1072.899130 Eh
Sum of electronic and thermal Energies -1072.880042 Eh
Sum of electronic and thermal Enthalpies -1072.879098 Eh
Sum of electronic and thermal Free Energies -1072.945552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0777 0.3758 -0.0134 4.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3983 -126.6466 -158.4925 4.8833 -1.4804 1.3785

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