GENERAL INFO

Title: 000117136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.636328230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8390 -0.7919 0.9043 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3555 -135.6588 -133.9421 -4.9944 1.3995 2.1742

JOB |

Energies

Energy Value Units
SCF Done: -931.636260259 Eh
Zero-point correction 0.492390 Eh
Thermal correction to Energy 0.518895 Eh
Thermal correction to Enthalpy 0.519839 Eh
Thermal correction to Gibbs Free Energy 0.430597 Eh
Sum of electronic and zero-point Energies -931.143870 Eh
Sum of electronic and thermal Energies -931.117365 Eh
Sum of electronic and thermal Enthalpies -931.116421 Eh
Sum of electronic and thermal Free Energies -931.205663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8621 0.8470 0.7996 2.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5203 -136.0188 -133.4711 -5.6660 -0.7831 -1.9727

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