GENERAL INFO

Title: 000135006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -968.567505076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9297 -2.3879 -0.6187 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2826 -144.4559 -139.3595 -13.3978 -5.5765 1.8146

JOB |

Energies

Energy Value Units
SCF Done: -968.567489694 Eh
Zero-point correction 0.485185 Eh
Thermal correction to Energy 0.507564 Eh
Thermal correction to Enthalpy 0.508508 Eh
Thermal correction to Gibbs Free Energy 0.435661 Eh
Sum of electronic and zero-point Energies -968.082305 Eh
Sum of electronic and thermal Energies -968.059926 Eh
Sum of electronic and thermal Enthalpies -968.058982 Eh
Sum of electronic and thermal Free Energies -968.131828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9071 2.4307 0.6651 6.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4573 -144.7629 -139.3286 13.9684 6.0501 1.6160

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