GENERAL INFO

Title: 000178942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1305.98671188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5902 0.1005 -1.5476 9.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6196 -152.5791 -172.1094 -25.1823 -20.8194 2.0592

JOB |

Energies

Energy Value Units
SCF Done: -1305.98658512 Eh
Zero-point correction 0.483076 Eh
Thermal correction to Energy 0.510434 Eh
Thermal correction to Enthalpy 0.511378 Eh
Thermal correction to Gibbs Free Energy 0.427364 Eh
Sum of electronic and zero-point Energies -1305.503509 Eh
Sum of electronic and thermal Energies -1305.476152 Eh
Sum of electronic and thermal Enthalpies -1305.475207 Eh
Sum of electronic and thermal Free Energies -1305.559221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5095 0.4154 1.9434 9.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8623 -155.6479 -173.8836 26.8112 22.4721 0.1531

Report data Creative Commons License
This HTML file Creative Commons License