GENERAL INFO

Title: 000194514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115434
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: -928.115022101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 4.4484 -0.3985 4.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7043 -139.8933 -129.1950 -14.8979 -0.6753 2.1201

JOB |

Energies

Energy Value Units
SCF Done: -928.115012513 Eh
Zero-point correction 0.437039 Eh
Thermal correction to Energy 0.456066 Eh
Thermal correction to Enthalpy 0.457010 Eh
Thermal correction to Gibbs Free Energy 0.393091 Eh
Sum of electronic and zero-point Energies -927.677973 Eh
Sum of electronic and thermal Energies -927.658947 Eh
Sum of electronic and thermal Enthalpies -927.658003 Eh
Sum of electronic and thermal Free Energies -927.721921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 -4.4632 -0.5065 4.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2734 -140.3263 -129.2556 -14.8660 0.2258 -2.5100

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