GENERAL INFO

Title: 000101819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82457
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: -931.717020697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4524 -0.4063 -2.1711 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3218 -137.3458 -135.4992 -14.0011 1.3514 2.4022

JOB |

Energies

Energy Value Units
SCF Done: -931.717017635 Eh
Zero-point correction 0.503010 Eh
Thermal correction to Energy 0.524831 Eh
Thermal correction to Enthalpy 0.525775 Eh
Thermal correction to Gibbs Free Energy 0.455760 Eh
Sum of electronic and zero-point Energies -931.214008 Eh
Sum of electronic and thermal Energies -931.192186 Eh
Sum of electronic and thermal Enthalpies -931.191242 Eh
Sum of electronic and thermal Free Energies -931.261258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4480 -0.4287 -2.1697 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2862 -137.3515 -135.5267 -14.0182 1.4730 2.3694

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