GENERAL INFO

Title: 000200766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1193.77472060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4411 1.2178 -0.7540 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4931 -164.3816 -148.6494 -33.4379 -7.9136 0.3142

JOB |

Energies

Energy Value Units
SCF Done: -1193.77462548 Eh
Zero-point correction 0.479337 Eh
Thermal correction to Energy 0.505759 Eh
Thermal correction to Enthalpy 0.506703 Eh
Thermal correction to Gibbs Free Energy 0.424014 Eh
Sum of electronic and zero-point Energies -1193.295288 Eh
Sum of electronic and thermal Energies -1193.268867 Eh
Sum of electronic and thermal Enthalpies -1193.267923 Eh
Sum of electronic and thermal Free Energies -1193.350611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4873 -1.0919 -0.8514 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9395 -162.7092 -149.2468 -32.8779 5.9347 -1.4006

Report data Creative Commons License
This HTML file Creative Commons License