GENERAL INFO

Title: 000001926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/549
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: -1005.58975457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 0.1591 -0.3826 0.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8466 -148.7158 -139.5981 15.1856 5.4707 2.7024

JOB |

Energies

Energy Value Units
SCF Done: -1005.58974650 Eh
Zero-point correction 0.472537 Eh
Thermal correction to Energy 0.501052 Eh
Thermal correction to Enthalpy 0.501997 Eh
Thermal correction to Gibbs Free Energy 0.408200 Eh
Sum of electronic and zero-point Energies -1005.117210 Eh
Sum of electronic and thermal Energies -1005.088694 Eh
Sum of electronic and thermal Enthalpies -1005.087750 Eh
Sum of electronic and thermal Free Energies -1005.181546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 0.1566 -0.3859 0.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9877 -148.7219 -139.4528 15.1738 5.5271 2.9561

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