GENERAL INFO

Title: 000044541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1231.36593136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8917 -2.0058 -0.1099 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7193 -160.9506 -167.6610 3.1076 -4.8181 -0.4256

JOB |

Energies

Energy Value Units
SCF Done: -1231.36592360 Eh
Zero-point correction 0.455851 Eh
Thermal correction to Energy 0.482143 Eh
Thermal correction to Enthalpy 0.483087 Eh
Thermal correction to Gibbs Free Energy 0.396505 Eh
Sum of electronic and zero-point Energies -1230.910072 Eh
Sum of electronic and thermal Energies -1230.883781 Eh
Sum of electronic and thermal Enthalpies -1230.882836 Eh
Sum of electronic and thermal Free Energies -1230.969418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9119 -1.9905 -0.0199 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4193 -161.2021 -167.7904 2.8701 -5.0894 -0.7371

Report data Creative Commons License
This HTML file Creative Commons License