GENERAL INFO

Title: 000252812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.090289141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1688 -2.0457 0.3370 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8306 -127.4007 -132.5989 -8.0546 21.0023 0.7235

JOB |

Energies

Energy Value Units
SCF Done: -928.090255156 Eh
Zero-point correction 0.433024 Eh
Thermal correction to Energy 0.454229 Eh
Thermal correction to Enthalpy 0.455173 Eh
Thermal correction to Gibbs Free Energy 0.384094 Eh
Sum of electronic and zero-point Energies -927.657231 Eh
Sum of electronic and thermal Energies -927.636026 Eh
Sum of electronic and thermal Enthalpies -927.635082 Eh
Sum of electronic and thermal Free Energies -927.706161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1908 -2.0149 -0.3156 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1903 -127.8239 -132.3255 8.8969 20.6605 -0.9413

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