GENERAL INFO

Title: 000126291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65557
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: -1153.50880513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3272 -0.5587 -2.5121 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6141 -147.7544 -155.3707 17.6899 -13.6814 -0.9901

JOB |

Energies

Energy Value Units
SCF Done: -1153.50880787 Eh
Zero-point correction 0.446957 Eh
Thermal correction to Energy 0.470934 Eh
Thermal correction to Enthalpy 0.471878 Eh
Thermal correction to Gibbs Free Energy 0.396582 Eh
Sum of electronic and zero-point Energies -1153.061850 Eh
Sum of electronic and thermal Energies -1153.037874 Eh
Sum of electronic and thermal Enthalpies -1153.036930 Eh
Sum of electronic and thermal Free Energies -1153.112226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 0.5892 -2.5226 2.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6636 -147.9840 -155.5233 17.7688 13.8501 0.5650

Report data Creative Commons License
This HTML file Creative Commons License