GENERAL INFO

Title: 000237185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.710973763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -0.0798 0.1004 0.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2734 -137.3509 -133.4147 17.9347 11.2187 -0.3834

JOB |

Energies

Energy Value Units
SCF Done: -931.710978223 Eh
Zero-point correction 0.503328 Eh
Thermal correction to Energy 0.525165 Eh
Thermal correction to Enthalpy 0.526109 Eh
Thermal correction to Gibbs Free Energy 0.455908 Eh
Sum of electronic and zero-point Energies -931.207650 Eh
Sum of electronic and thermal Energies -931.185814 Eh
Sum of electronic and thermal Enthalpies -931.184870 Eh
Sum of electronic and thermal Free Energies -931.255071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 0.0787 -0.1003 0.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1580 -137.3743 -133.5073 -18.0810 -11.1138 -0.4285

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