GENERAL INFO

Title: 000186527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 24 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: -1532.76652699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1300 0.0395 3.4198 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9079 -180.4293 -201.4234 6.9535 8.8324 4.5748

JOB |

Energies

Energy Value Units
SCF Done: -1532.76650678 Eh
Zero-point correction 0.468747 Eh
Thermal correction to Energy 0.497569 Eh
Thermal correction to Enthalpy 0.498513 Eh
Thermal correction to Gibbs Free Energy 0.404990 Eh
Sum of electronic and zero-point Energies -1532.297760 Eh
Sum of electronic and thermal Energies -1532.268938 Eh
Sum of electronic and thermal Enthalpies -1532.267993 Eh
Sum of electronic and thermal Free Energies -1532.361517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1873 -0.4272 3.3737 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4703 -180.1982 -199.7934 3.0970 8.0868 7.7677

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