GENERAL INFO

Title: 000182717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 4
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: -1082.00806838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7229 -2.2303 0.0559 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0295 -156.9399 -141.8372 0.1124 -3.8057 1.9176

JOB |

Energies

Energy Value Units
SCF Done: -1082.00810788 Eh
Zero-point correction 0.509375 Eh
Thermal correction to Energy 0.534698 Eh
Thermal correction to Enthalpy 0.535642 Eh
Thermal correction to Gibbs Free Energy 0.453314 Eh
Sum of electronic and zero-point Energies -1081.498733 Eh
Sum of electronic and thermal Energies -1081.473410 Eh
Sum of electronic and thermal Enthalpies -1081.472466 Eh
Sum of electronic and thermal Free Energies -1081.554794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8591 -2.1179 -0.0763 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6962 -157.2401 -141.7430 0.3017 -3.6183 -2.1376

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