GENERAL INFO

Title: 000001898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/594
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: -1005.59384347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 0.2786 0.1777 1.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7873 -138.6378 -139.6831 5.0734 -7.2296 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -1005.59381056 Eh
Zero-point correction 0.473423 Eh
Thermal correction to Energy 0.501230 Eh
Thermal correction to Enthalpy 0.502175 Eh
Thermal correction to Gibbs Free Energy 0.412183 Eh
Sum of electronic and zero-point Energies -1005.120387 Eh
Sum of electronic and thermal Energies -1005.092580 Eh
Sum of electronic and thermal Enthalpies -1005.091636 Eh
Sum of electronic and thermal Free Energies -1005.181628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2750 0.2385 -0.2503 1.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4905 -138.4046 -139.1698 -5.8882 -7.3198 0.3530

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