GENERAL INFO

Title: 000092871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.350943032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 -4.5708 -0.7893 4.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1386 -141.4948 -138.8610 -5.5799 -0.5452 0.9793

JOB |

Energies

Energy Value Units
SCF Done: -967.350931466 Eh
Zero-point correction 0.461371 Eh
Thermal correction to Energy 0.483757 Eh
Thermal correction to Enthalpy 0.484701 Eh
Thermal correction to Gibbs Free Energy 0.411729 Eh
Sum of electronic and zero-point Energies -966.889561 Eh
Sum of electronic and thermal Energies -966.867175 Eh
Sum of electronic and thermal Enthalpies -966.866230 Eh
Sum of electronic and thermal Free Energies -966.939203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 4.5728 -0.7601 4.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0049 -141.1678 -138.9153 -5.9501 0.7343 -0.8445

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