GENERAL INFO

Title: 000133226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.60271162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2141 0.7647 1.2219 1.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7519 -140.9280 -133.5230 -6.2824 7.5774 -6.9907

JOB |

Energies

Energy Value Units
SCF Done: -1005.60261704 Eh
Zero-point correction 0.473864 Eh
Thermal correction to Energy 0.501039 Eh
Thermal correction to Enthalpy 0.501983 Eh
Thermal correction to Gibbs Free Energy 0.412101 Eh
Sum of electronic and zero-point Energies -1005.128753 Eh
Sum of electronic and thermal Energies -1005.101578 Eh
Sum of electronic and thermal Enthalpies -1005.100634 Eh
Sum of electronic and thermal Free Energies -1005.190517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4613 1.1898 1.3870 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0669 -145.7983 -136.5961 -0.4660 9.9627 -1.4109

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