GENERAL INFO

Title: 000001823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 38 O 1
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: -896.911439524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3747 1.0687 -0.6255 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1575 -132.6772 -138.0756 -5.1737 4.4716 -4.0630

JOB |

Energies

Energy Value Units
SCF Done: -896.911428683 Eh
Zero-point correction 0.536902 Eh
Thermal correction to Energy 0.566381 Eh
Thermal correction to Enthalpy 0.567325 Eh
Thermal correction to Gibbs Free Energy 0.470579 Eh
Sum of electronic and zero-point Energies -896.374527 Eh
Sum of electronic and thermal Energies -896.345047 Eh
Sum of electronic and thermal Enthalpies -896.344103 Eh
Sum of electronic and thermal Free Energies -896.440850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 -1.1105 0.6026 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3867 -132.8375 -138.2061 6.3800 -4.5349 -3.8722

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