GENERAL INFO

Title: 000251525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154971
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: -928.101449193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6346 0.4389 0.0863 5.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4945 -129.8109 -132.0770 -12.2374 13.0868 1.6059

JOB |

Energies

Energy Value Units
SCF Done: -928.101456927 Eh
Zero-point correction 0.434584 Eh
Thermal correction to Energy 0.455254 Eh
Thermal correction to Enthalpy 0.456198 Eh
Thermal correction to Gibbs Free Energy 0.387377 Eh
Sum of electronic and zero-point Energies -927.666873 Eh
Sum of electronic and thermal Energies -927.646203 Eh
Sum of electronic and thermal Enthalpies -927.645259 Eh
Sum of electronic and thermal Free Energies -927.714080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6353 0.4249 0.1185 5.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6686 -129.8374 -132.2623 -12.3204 13.4987 1.6942

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