GENERAL INFO

Title: 000187229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111851
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: -1073.22471737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1673 1.3129 1.4161 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4568 -132.9264 -154.9083 -8.0995 -4.9184 -2.5635

JOB |

Energies

Energy Value Units
SCF Done: -1073.22467446 Eh
Zero-point correction 0.326046 Eh
Thermal correction to Energy 0.344723 Eh
Thermal correction to Enthalpy 0.345667 Eh
Thermal correction to Gibbs Free Energy 0.280215 Eh
Sum of electronic and zero-point Energies -1072.898628 Eh
Sum of electronic and thermal Energies -1072.879952 Eh
Sum of electronic and thermal Enthalpies -1072.879007 Eh
Sum of electronic and thermal Free Energies -1072.944459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2516 1.2231 1.3641 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8730 -132.0101 -154.6491 -7.1627 -4.8814 -2.3623

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