GENERAL INFO

Title: 000073075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 6
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: -1227.46767966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -4.5484 5.2635 6.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7588 -158.7925 -165.0641 -8.9700 23.0658 1.6577

JOB |

Energies

Energy Value Units
SCF Done: -1227.46765475 Eh
Zero-point correction 0.428719 Eh
Thermal correction to Energy 0.452635 Eh
Thermal correction to Enthalpy 0.453579 Eh
Thermal correction to Gibbs Free Energy 0.377758 Eh
Sum of electronic and zero-point Energies -1227.038936 Eh
Sum of electronic and thermal Energies -1227.015020 Eh
Sum of electronic and thermal Enthalpies -1227.014076 Eh
Sum of electronic and thermal Free Energies -1227.089897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1171 -4.0195 5.6769 6.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9759 -158.7101 -165.4403 -7.1470 24.4676 1.1919

Report data Creative Commons License
This HTML file Creative Commons License