GENERAL INFO

Title: 000232400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139236
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: -928.100627461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1428 -1.0480 -1.9939 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8798 -121.6732 -135.7538 -4.9941 15.8321 -0.6985

JOB |

Energies

Energy Value Units
SCF Done: -928.100614599 Eh
Zero-point correction 0.433878 Eh
Thermal correction to Energy 0.454659 Eh
Thermal correction to Enthalpy 0.455603 Eh
Thermal correction to Gibbs Free Energy 0.386537 Eh
Sum of electronic and zero-point Energies -927.666737 Eh
Sum of electronic and thermal Energies -927.645956 Eh
Sum of electronic and thermal Enthalpies -927.645011 Eh
Sum of electronic and thermal Free Energies -927.714078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1665 -0.9968 1.9823 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3598 -121.8737 -135.6829 5.7455 15.8982 0.4973

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