GENERAL INFO

Title: 000068118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 O 2
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: -970.956706347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2332 1.5068 0.0134 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7362 -132.8233 -147.9988 4.0967 0.8242 1.2773

JOB |

Energies

Energy Value Units
SCF Done: -970.956683628 Eh
Zero-point correction 0.523733 Eh
Thermal correction to Energy 0.551559 Eh
Thermal correction to Enthalpy 0.552503 Eh
Thermal correction to Gibbs Free Energy 0.459417 Eh
Sum of electronic and zero-point Energies -970.432951 Eh
Sum of electronic and thermal Energies -970.405125 Eh
Sum of electronic and thermal Enthalpies -970.404181 Eh
Sum of electronic and thermal Free Energies -970.497267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2850 -1.4623 -0.0398 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2035 -132.7785 -147.9268 -3.7062 -0.9331 1.6494

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