GENERAL INFO

Title: 000147611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80779
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: -967.339312646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 -1.0810 1.5095 1.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1616 -141.6922 -135.7617 0.1399 7.1789 -2.8510

JOB |

Energies

Energy Value Units
SCF Done: -967.339297616 Eh
Zero-point correction 0.455576 Eh
Thermal correction to Energy 0.480951 Eh
Thermal correction to Enthalpy 0.481895 Eh
Thermal correction to Gibbs Free Energy 0.397728 Eh
Sum of electronic and zero-point Energies -966.883721 Eh
Sum of electronic and thermal Energies -966.858347 Eh
Sum of electronic and thermal Enthalpies -966.857403 Eh
Sum of electronic and thermal Free Energies -966.941569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 1.0740 1.5156 1.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1921 -141.8308 -135.8518 0.3159 -7.1852 2.6010

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