GENERAL INFO

Title: 000011022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 5
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: -1268.89471099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5855 0.7945 2.4767 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7943 -169.2897 -166.7303 38.1202 -14.8507 -2.7448

JOB |

Energies

Energy Value Units
SCF Done: -1268.89467893 Eh
Zero-point correction 0.485965 Eh
Thermal correction to Energy 0.511922 Eh
Thermal correction to Enthalpy 0.512866 Eh
Thermal correction to Gibbs Free Energy 0.431423 Eh
Sum of electronic and zero-point Energies -1268.408713 Eh
Sum of electronic and thermal Energies -1268.382757 Eh
Sum of electronic and thermal Enthalpies -1268.381813 Eh
Sum of electronic and thermal Free Energies -1268.463256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6444 0.9370 -2.3117 5.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1031 -170.5651 -167.3885 -38.5681 -17.9591 1.1507

Report data Creative Commons License
This HTML file Creative Commons License