GENERAL INFO

Title: 000002977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2286
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: -967.376485677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -1.1900 -0.2155 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0402 -131.5807 -141.4102 -6.9129 0.5834 -0.4490

JOB |

Energies

Energy Value Units
SCF Done: -967.376500708 Eh
Zero-point correction 0.458315 Eh
Thermal correction to Energy 0.482688 Eh
Thermal correction to Enthalpy 0.483632 Eh
Thermal correction to Gibbs Free Energy 0.403435 Eh
Sum of electronic and zero-point Energies -966.918186 Eh
Sum of electronic and thermal Energies -966.893813 Eh
Sum of electronic and thermal Enthalpies -966.892869 Eh
Sum of electronic and thermal Free Energies -966.973065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -1.1833 -0.2486 1.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1373 -131.4487 -141.4121 -6.8326 0.4713 -0.1898

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