GENERAL INFO

Title: 000028012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18216
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: -967.388030600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 -0.4519 -0.2839 2.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2822 -128.4506 -143.4117 3.5657 0.7590 2.9301

JOB |

Energies

Energy Value Units
SCF Done: -967.388110601 Eh
Zero-point correction 0.459113 Eh
Thermal correction to Energy 0.483278 Eh
Thermal correction to Enthalpy 0.484223 Eh
Thermal correction to Gibbs Free Energy 0.404855 Eh
Sum of electronic and zero-point Energies -966.928998 Eh
Sum of electronic and thermal Energies -966.904832 Eh
Sum of electronic and thermal Enthalpies -966.903888 Eh
Sum of electronic and thermal Free Energies -966.983255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0443 0.4531 -0.2443 2.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8118 -128.2362 -143.7338 3.5602 -0.5830 -1.8399

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