GENERAL INFO

Title: 000190980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -928.036800596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2918 1.6889 1.2155 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6763 -127.5186 -134.5899 3.2654 2.0212 -3.8823

JOB |

Energies

Energy Value Units
SCF Done: -928.036787957 Eh
Zero-point correction 0.431898 Eh
Thermal correction to Energy 0.453147 Eh
Thermal correction to Enthalpy 0.454091 Eh
Thermal correction to Gibbs Free Energy 0.384379 Eh
Sum of electronic and zero-point Energies -927.604890 Eh
Sum of electronic and thermal Energies -927.583641 Eh
Sum of electronic and thermal Enthalpies -927.582697 Eh
Sum of electronic and thermal Free Energies -927.652409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3217 1.6779 -1.1986 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5648 -127.4460 -134.5075 -3.2112 1.9692 3.8878

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