GENERAL INFO

Title: 000226019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.59122130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0458 2.3041 -3.2128 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3915 -152.0699 -158.2370 8.7340 13.5642 0.6210

JOB |

Energies

Energy Value Units
SCF Done: -1191.59128625 Eh
Zero-point correction 0.451135 Eh
Thermal correction to Energy 0.475540 Eh
Thermal correction to Enthalpy 0.476484 Eh
Thermal correction to Gibbs Free Energy 0.399574 Eh
Sum of electronic and zero-point Energies -1191.140151 Eh
Sum of electronic and thermal Energies -1191.115746 Eh
Sum of electronic and thermal Enthalpies -1191.114802 Eh
Sum of electronic and thermal Free Energies -1191.191712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 2.1849 3.2813 4.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9630 -151.1657 -158.2753 -5.8409 12.8459 -0.8806

Report data Creative Commons License
This HTML file Creative Commons License