GENERAL INFO

Title: 000135169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1007.99666238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6818 -3.5496 1.9751 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8337 -141.2067 -149.6345 -1.9691 12.0751 0.9127

JOB |

Energies

Energy Value Units
SCF Done: -1007.99667452 Eh
Zero-point correction 0.523105 Eh
Thermal correction to Energy 0.549343 Eh
Thermal correction to Enthalpy 0.550287 Eh
Thermal correction to Gibbs Free Energy 0.469353 Eh
Sum of electronic and zero-point Energies -1007.473570 Eh
Sum of electronic and thermal Energies -1007.447332 Eh
Sum of electronic and thermal Enthalpies -1007.446387 Eh
Sum of electronic and thermal Free Energies -1007.527321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 3.5579 -1.9122 4.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9483 -141.1160 -149.6062 2.4171 -12.0291 0.6069

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