GENERAL INFO

Title: 000043237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1456.58174038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7301 -139.3886 -195.9245 -0.0059 0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1456.58174037 Eh
Zero-point correction 0.454384 Eh
Thermal correction to Energy 0.483433 Eh
Thermal correction to Enthalpy 0.484377 Eh
Thermal correction to Gibbs Free Energy 0.395574 Eh
Sum of electronic and zero-point Energies -1456.127356 Eh
Sum of electronic and thermal Energies -1456.098307 Eh
Sum of electronic and thermal Enthalpies -1456.097363 Eh
Sum of electronic and thermal Free Energies -1456.186166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7300 -139.3887 -195.9245 0.0001 0.0003 -0.0012

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