GENERAL INFO

Title: 000275526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.24807563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4548 -6.2865 0.4198 7.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7068 -144.8977 -139.3717 -9.1333 -0.1802 3.1714

JOB |

Energies

Energy Value Units
SCF Done: -1003.24807094 Eh
Zero-point correction 0.434967 Eh
Thermal correction to Energy 0.458460 Eh
Thermal correction to Enthalpy 0.459404 Eh
Thermal correction to Gibbs Free Energy 0.384454 Eh
Sum of electronic and zero-point Energies -1002.813104 Eh
Sum of electronic and thermal Energies -1002.789611 Eh
Sum of electronic and thermal Enthalpies -1002.788667 Eh
Sum of electronic and thermal Free Energies -1002.863617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4676 6.2916 -0.0137 7.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2743 -145.3679 -138.9408 -9.4862 0.8926 -2.6598

Report data Creative Commons License
This HTML file Creative Commons License