GENERAL INFO

Title: 000066237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1044.68451051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 1.5833 -0.0501 1.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1196 -153.1557 -136.4574 -0.5120 -16.3121 0.4387

JOB |

Energies

Energy Value Units
SCF Done: -1044.68455282 Eh
Zero-point correction 0.488999 Eh
Thermal correction to Energy 0.515934 Eh
Thermal correction to Enthalpy 0.516879 Eh
Thermal correction to Gibbs Free Energy 0.433881 Eh
Sum of electronic and zero-point Energies -1044.195553 Eh
Sum of electronic and thermal Energies -1044.168618 Eh
Sum of electronic and thermal Enthalpies -1044.167674 Eh
Sum of electronic and thermal Free Energies -1044.250672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 1.5844 0.0156 1.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4229 -153.0966 -138.1425 0.1514 -16.9302 -0.0954

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