GENERAL INFO

Title: 000133431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68360
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: -1073.19902305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9732 -1.2603 0.1844 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7099 -128.5775 -158.0873 13.0397 -0.3325 -1.6327

JOB |

Energies

Energy Value Units
SCF Done: -1073.19895082 Eh
Zero-point correction 0.324654 Eh
Thermal correction to Energy 0.344089 Eh
Thermal correction to Enthalpy 0.345034 Eh
Thermal correction to Gibbs Free Energy 0.277631 Eh
Sum of electronic and zero-point Energies -1072.874297 Eh
Sum of electronic and thermal Energies -1072.854861 Eh
Sum of electronic and thermal Enthalpies -1072.853917 Eh
Sum of electronic and thermal Free Energies -1072.921320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0373 -1.0932 -0.2043 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4727 -127.1475 -158.0745 -11.6476 -0.2429 1.7271

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