GENERAL INFO

Title: 000137316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 O 2
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: -934.086424656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1725 -1.0450 -0.2535 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4668 -139.6879 -139.1697 11.8640 3.5683 0.8790

JOB |

Energies

Energy Value Units
SCF Done: -934.086438290 Eh
Zero-point correction 0.539574 Eh
Thermal correction to Energy 0.567756 Eh
Thermal correction to Enthalpy 0.568700 Eh
Thermal correction to Gibbs Free Energy 0.474262 Eh
Sum of electronic and zero-point Energies -933.546865 Eh
Sum of electronic and thermal Energies -933.518682 Eh
Sum of electronic and thermal Enthalpies -933.517738 Eh
Sum of electronic and thermal Free Energies -933.612176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -1.0263 0.2695 1.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9207 -139.5923 -139.0780 -11.7264 3.7249 -0.9733

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