GENERAL INFO

Title: 000259694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.63219180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 -0.3924 1.9804 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3964 -143.1167 -139.5505 17.1445 5.1553 -4.2224

JOB |

Energies

Energy Value Units
SCF Done: -1005.63220770 Eh
Zero-point correction 0.483809 Eh
Thermal correction to Energy 0.506753 Eh
Thermal correction to Enthalpy 0.507698 Eh
Thermal correction to Gibbs Free Energy 0.433752 Eh
Sum of electronic and zero-point Energies -1005.148399 Eh
Sum of electronic and thermal Energies -1005.125454 Eh
Sum of electronic and thermal Enthalpies -1005.124510 Eh
Sum of electronic and thermal Free Energies -1005.198456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 0.4839 -1.9607 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5629 -143.3574 -140.0267 -16.7807 -5.8746 -4.7839

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