GENERAL INFO

Title: 000222809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O4
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: -1118.85652043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1656 0.3054 -4.0694 5.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9962 -146.9422 -164.6185 6.2713 -2.4809 3.4367

JOB |

Energies

Energy Value Units
SCF Done: -1118.85667192 Eh
Zero-point correction 0.492863 Eh
Thermal correction to Energy 0.517073 Eh
Thermal correction to Enthalpy 0.518017 Eh
Thermal correction to Gibbs Free Energy 0.441574 Eh
Sum of electronic and zero-point Energies -1118.363809 Eh
Sum of electronic and thermal Energies -1118.339599 Eh
Sum of electronic and thermal Enthalpies -1118.338655 Eh
Sum of electronic and thermal Free Energies -1118.415098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9983 -0.0679 -4.2450 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8829 -146.7077 -164.8619 6.2893 3.0927 -2.4060

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