GENERAL INFO

Title: 000133235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 4
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: -1080.71068245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1357 3.4223 -1.1950 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2725 -148.5244 -140.2618 3.2973 -10.2601 10.9655

JOB |

Energies

Energy Value Units
SCF Done: -1080.71052557 Eh
Zero-point correction 0.477880 Eh
Thermal correction to Energy 0.505487 Eh
Thermal correction to Enthalpy 0.506431 Eh
Thermal correction to Gibbs Free Energy 0.416909 Eh
Sum of electronic and zero-point Energies -1080.232645 Eh
Sum of electronic and thermal Energies -1080.205039 Eh
Sum of electronic and thermal Enthalpies -1080.204095 Eh
Sum of electronic and thermal Free Energies -1080.293617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0961 2.4067 2.7279 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5785 -151.5929 -141.5614 12.0868 -2.9989 -9.2004

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