GENERAL INFO

Title: 000133180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 1
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: -930.215637739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1482 -1.4587 0.4085 8.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4109 -135.0097 -140.1961 -17.4325 3.6055 0.6220

JOB |

Energies

Energy Value Units
SCF Done: -930.215445538 Eh
Zero-point correction 0.457881 Eh
Thermal correction to Energy 0.482347 Eh
Thermal correction to Enthalpy 0.483291 Eh
Thermal correction to Gibbs Free Energy 0.402885 Eh
Sum of electronic and zero-point Energies -929.757565 Eh
Sum of electronic and thermal Energies -929.733099 Eh
Sum of electronic and thermal Enthalpies -929.732154 Eh
Sum of electronic and thermal Free Energies -929.812560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1412 1.4429 -0.5725 8.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6211 -135.0217 -140.2720 17.1470 -5.4983 0.0702

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