GENERAL INFO

Title: 000031377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20257
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: -968.561437185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3780 -0.7409 1.9924 2.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7409 -135.9750 -139.6941 1.5193 -7.0334 3.5595

JOB |

Energies

Energy Value Units
SCF Done: -968.561337935 Eh
Zero-point correction 0.482346 Eh
Thermal correction to Energy 0.506503 Eh
Thermal correction to Enthalpy 0.507447 Eh
Thermal correction to Gibbs Free Energy 0.429833 Eh
Sum of electronic and zero-point Energies -968.078992 Eh
Sum of electronic and thermal Energies -968.054835 Eh
Sum of electronic and thermal Enthalpies -968.053891 Eh
Sum of electronic and thermal Free Energies -968.131504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3640 -0.5727 -2.0555 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5737 -135.4128 -140.4774 -0.8462 -7.1769 -3.1712

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