GENERAL INFO

Title: 000002799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 O 1
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: -1809.79375157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0395 1.8645 0.8344 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9997 -152.4454 -154.1446 0.6858 -4.2564 -3.6071

JOB |

Energies

Energy Value Units
SCF Done: -1809.79373963 Eh
Zero-point correction 0.411133 Eh
Thermal correction to Energy 0.436545 Eh
Thermal correction to Enthalpy 0.437489 Eh
Thermal correction to Gibbs Free Energy 0.355063 Eh
Sum of electronic and zero-point Energies -1809.382607 Eh
Sum of electronic and thermal Energies -1809.357195 Eh
Sum of electronic and thermal Enthalpies -1809.356251 Eh
Sum of electronic and thermal Free Energies -1809.438677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3092 1.3055 -1.1363 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4586 -152.9989 -155.5440 -3.8825 -5.5974 1.7516

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