GENERAL INFO

Title: 000114778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.02936470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 -2.4314 0.5263 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8889 -133.3636 -136.6092 2.9399 -1.4515 -4.2518

JOB |

Energies

Energy Value Units
SCF Done: -1002.02932323 Eh
Zero-point correction 0.417801 Eh
Thermal correction to Energy 0.437623 Eh
Thermal correction to Enthalpy 0.438567 Eh
Thermal correction to Gibbs Free Energy 0.372145 Eh
Sum of electronic and zero-point Energies -1001.611522 Eh
Sum of electronic and thermal Energies -1001.591700 Eh
Sum of electronic and thermal Enthalpies -1001.590756 Eh
Sum of electronic and thermal Free Energies -1001.657179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7328 2.4156 0.4807 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3250 -133.1728 -136.6972 2.0373 0.9953 4.2018

Report data Creative Commons License
This HTML file Creative Commons License