GENERAL INFO

Title: 000065153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 5
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: -1154.69927158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2140 4.2564 -1.8825 7.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3966 -130.0432 -147.9084 11.2564 -22.0732 -7.4038

JOB |

Energies

Energy Value Units
SCF Done: -1154.69922067 Eh
Zero-point correction 0.465175 Eh
Thermal correction to Energy 0.491580 Eh
Thermal correction to Enthalpy 0.492524 Eh
Thermal correction to Gibbs Free Energy 0.406400 Eh
Sum of electronic and zero-point Energies -1154.234045 Eh
Sum of electronic and thermal Energies -1154.207641 Eh
Sum of electronic and thermal Enthalpies -1154.206696 Eh
Sum of electronic and thermal Free Energies -1154.292820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3623 -5.5957 -0.4386 7.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3953 -135.3001 -151.7297 27.9514 17.1941 -3.7944

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