GENERAL INFO

Title: 000193426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 3
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: -1044.91331835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 0.4564 0.7658 1.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5874 -152.3664 -148.1812 1.3187 5.6816 -10.2731

JOB |

Energies

Energy Value Units
SCF Done: -1044.91326950 Eh
Zero-point correction 0.512347 Eh
Thermal correction to Energy 0.536098 Eh
Thermal correction to Enthalpy 0.537042 Eh
Thermal correction to Gibbs Free Energy 0.462305 Eh
Sum of electronic and zero-point Energies -1044.400923 Eh
Sum of electronic and thermal Energies -1044.377172 Eh
Sum of electronic and thermal Enthalpies -1044.376227 Eh
Sum of electronic and thermal Free Energies -1044.450964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 0.4205 0.7872 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5115 -151.5628 -149.0425 0.9823 5.8513 -10.3637

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