GENERAL INFO

Title: 000177380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1006.79024769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 0.6830 -1.7036 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0173 -140.1183 -142.1374 16.3005 -18.0279 2.1266

JOB |

Energies

Energy Value Units
SCF Done: -1006.79024257 Eh
Zero-point correction 0.502744 Eh
Thermal correction to Energy 0.526963 Eh
Thermal correction to Enthalpy 0.527907 Eh
Thermal correction to Gibbs Free Energy 0.452611 Eh
Sum of electronic and zero-point Energies -1006.287499 Eh
Sum of electronic and thermal Energies -1006.263279 Eh
Sum of electronic and thermal Enthalpies -1006.262335 Eh
Sum of electronic and thermal Free Energies -1006.337631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1858 0.6479 1.7131 2.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0200 -140.3825 -141.9415 -16.0966 -18.3422 -2.1699

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