GENERAL INFO

Title: 000192895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1004.15128826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9115 0.0708 -0.1789 1.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2220 -132.0495 -143.8007 14.5644 -3.2255 2.9297

JOB |

Energies

Energy Value Units
SCF Done: -1004.15133046 Eh
Zero-point correction 0.443297 Eh
Thermal correction to Energy 0.466391 Eh
Thermal correction to Enthalpy 0.467335 Eh
Thermal correction to Gibbs Free Energy 0.392580 Eh
Sum of electronic and zero-point Energies -1003.708033 Eh
Sum of electronic and thermal Energies -1003.684940 Eh
Sum of electronic and thermal Enthalpies -1003.683995 Eh
Sum of electronic and thermal Free Energies -1003.758750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 0.0991 0.1500 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9124 -132.6001 -143.5056 -14.9079 -2.5130 -3.1496

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