GENERAL INFO

Title: 000159052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96703
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: -1005.56359971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 -1.9581 1.5827 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5062 -151.0515 -146.2501 11.4724 0.3657 -3.8572

JOB |

Energies

Energy Value Units
SCF Done: -1005.56354203 Eh
Zero-point correction 0.473030 Eh
Thermal correction to Energy 0.500217 Eh
Thermal correction to Enthalpy 0.501161 Eh
Thermal correction to Gibbs Free Energy 0.407679 Eh
Sum of electronic and zero-point Energies -1005.090512 Eh
Sum of electronic and thermal Energies -1005.063325 Eh
Sum of electronic and thermal Enthalpies -1005.062381 Eh
Sum of electronic and thermal Free Energies -1005.155863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4568 -1.5594 -1.9837 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8556 -157.4998 -143.5673 6.1375 -4.7648 0.0061

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