GENERAL INFO

Title: 000042272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.473312461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9628 0.3827 0.9247 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4899 -133.7405 -137.8227 2.1876 -6.2067 5.4190

JOB |

Energies

Energy Value Units
SCF Done: -930.473383559 Eh
Zero-point correction 0.472917 Eh
Thermal correction to Energy 0.498634 Eh
Thermal correction to Enthalpy 0.499578 Eh
Thermal correction to Gibbs Free Energy 0.412190 Eh
Sum of electronic and zero-point Energies -930.000466 Eh
Sum of electronic and thermal Energies -929.974750 Eh
Sum of electronic and thermal Enthalpies -929.973806 Eh
Sum of electronic and thermal Free Energies -930.061194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 -0.0945 0.8701 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6260 -132.4608 -138.4429 3.7567 6.6306 -4.2356

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