GENERAL INFO

Title: 000148919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79990
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: -1532.76126417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4601 -1.2336 -2.0040 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3497 -198.0522 -194.6358 11.9510 -2.4458 -2.0154

JOB |

Energies

Energy Value Units
SCF Done: -1532.76120513 Eh
Zero-point correction 0.468659 Eh
Thermal correction to Energy 0.497483 Eh
Thermal correction to Enthalpy 0.498427 Eh
Thermal correction to Gibbs Free Energy 0.405121 Eh
Sum of electronic and zero-point Energies -1532.292546 Eh
Sum of electronic and thermal Energies -1532.263722 Eh
Sum of electronic and thermal Enthalpies -1532.262778 Eh
Sum of electronic and thermal Free Energies -1532.356084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 -1.2402 1.9475 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6688 -191.2742 -195.1736 16.1088 -0.1329 0.6530

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