GENERAL INFO

Title: 000162431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1153.55505371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8605 1.0926 0.3841 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8537 -152.3326 -154.0813 -11.7485 -4.4467 -2.1617

JOB |

Energies

Energy Value Units
SCF Done: -1153.55509670 Eh
Zero-point correction 0.447752 Eh
Thermal correction to Energy 0.471096 Eh
Thermal correction to Enthalpy 0.472040 Eh
Thermal correction to Gibbs Free Energy 0.397714 Eh
Sum of electronic and zero-point Energies -1153.107345 Eh
Sum of electronic and thermal Energies -1153.084001 Eh
Sum of electronic and thermal Enthalpies -1153.083056 Eh
Sum of electronic and thermal Free Energies -1153.157383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8243 -1.1470 0.3998 2.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5954 -152.8419 -154.1667 -11.1934 4.2602 2.3766

Report data Creative Commons License
This HTML file Creative Commons License