GENERAL INFO

Title: 000135579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68844
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: -1073.20610077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8562 0.7165 -0.5020 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7333 -123.0468 -161.7231 -0.8283 -0.1882 2.9592

JOB |

Energies

Energy Value Units
SCF Done: -1073.20607934 Eh
Zero-point correction 0.324862 Eh
Thermal correction to Energy 0.344237 Eh
Thermal correction to Enthalpy 0.345181 Eh
Thermal correction to Gibbs Free Energy 0.277836 Eh
Sum of electronic and zero-point Energies -1072.881217 Eh
Sum of electronic and thermal Energies -1072.861842 Eh
Sum of electronic and thermal Enthalpies -1072.860898 Eh
Sum of electronic and thermal Free Energies -1072.928244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 -0.9251 0.5063 2.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4547 -123.0378 -161.8038 -0.4030 -0.0526 2.3593

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