GENERAL INFO

Title: 000134564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: -934.108629521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1507 0.7790 0.3224 2.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2198 -135.2743 -143.2772 -6.5199 4.4660 -1.8764

JOB |

Energies

Energy Value Units
SCF Done: -934.108531359 Eh
Zero-point correction 0.538270 Eh
Thermal correction to Energy 0.566715 Eh
Thermal correction to Enthalpy 0.567659 Eh
Thermal correction to Gibbs Free Energy 0.476400 Eh
Sum of electronic and zero-point Energies -933.570262 Eh
Sum of electronic and thermal Energies -933.541817 Eh
Sum of electronic and thermal Enthalpies -933.540873 Eh
Sum of electronic and thermal Free Energies -933.632132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2805 0.0294 -0.3676 2.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9419 -140.3469 -143.4861 6.8848 -4.8326 -0.0565

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