GENERAL INFO

Title: 000238792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O
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: -856.513239700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8219 -0.5856 -1.2279 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9523 -132.2712 -127.5278 -1.6239 8.3917 -0.1427

JOB |

Energies

Energy Value Units
SCF Done: -856.513194691 Eh
Zero-point correction 0.491702 Eh
Thermal correction to Energy 0.515435 Eh
Thermal correction to Enthalpy 0.516379 Eh
Thermal correction to Gibbs Free Energy 0.439564 Eh
Sum of electronic and zero-point Energies -856.021493 Eh
Sum of electronic and thermal Energies -855.997760 Eh
Sum of electronic and thermal Enthalpies -855.996815 Eh
Sum of electronic and thermal Free Energies -856.073631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8143 -0.4979 -1.2759 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8472 -132.2720 -127.7342 -2.1833 8.4677 -0.4245

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