GENERAL INFO

Title: 000021185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.27287196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 1.0648 1.8095 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7968 -135.3301 -137.2126 19.2891 5.9749 -4.5858

JOB |

Energies

Energy Value Units
SCF Done: -1003.27288604 Eh
Zero-point correction 0.437687 Eh
Thermal correction to Energy 0.459871 Eh
Thermal correction to Enthalpy 0.460815 Eh
Thermal correction to Gibbs Free Energy 0.388426 Eh
Sum of electronic and zero-point Energies -1002.835199 Eh
Sum of electronic and thermal Energies -1002.813015 Eh
Sum of electronic and thermal Enthalpies -1002.812071 Eh
Sum of electronic and thermal Free Energies -1002.884460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 1.1017 1.7876 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5368 -135.6674 -137.0527 19.2682 5.3700 -4.5841

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