GENERAL INFO

Title: 000241292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.498082118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9385 -0.4245 -0.6929 1.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9639 -123.4122 -141.5324 -1.3866 2.2583 -0.2031

JOB |

Energies

Energy Value Units
SCF Done: -930.497962435 Eh
Zero-point correction 0.475882 Eh
Thermal correction to Energy 0.499459 Eh
Thermal correction to Enthalpy 0.500403 Eh
Thermal correction to Gibbs Free Energy 0.418238 Eh
Sum of electronic and zero-point Energies -930.022080 Eh
Sum of electronic and thermal Energies -929.998503 Eh
Sum of electronic and thermal Enthalpies -929.997559 Eh
Sum of electronic and thermal Free Energies -930.079725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9358 0.4016 0.7107 1.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9414 -123.5417 -141.4348 2.0002 -2.1307 1.1772

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