GENERAL INFO

Title: 000067080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 4
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: -1155.70168695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 -0.5812 -1.4597 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8638 -138.3079 -162.9166 -10.7921 6.4355 4.2777

JOB |

Energies

Energy Value Units
SCF Done: -1155.70162987 Eh
Zero-point correction 0.479129 Eh
Thermal correction to Energy 0.502714 Eh
Thermal correction to Enthalpy 0.503658 Eh
Thermal correction to Gibbs Free Energy 0.425062 Eh
Sum of electronic and zero-point Energies -1155.222501 Eh
Sum of electronic and thermal Energies -1155.198916 Eh
Sum of electronic and thermal Enthalpies -1155.197972 Eh
Sum of electronic and thermal Free Energies -1155.276568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8584 -0.5271 -1.4752 1.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0097 -138.7217 -162.5939 -11.1270 5.7807 5.2782

Report data Creative Commons License
This HTML file Creative Commons License