GENERAL INFO

Title: 000021794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 Cl 1 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: -1466.01277256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9056 -2.7862 -0.2683 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2888 -158.2144 -158.0573 6.4079 24.9264 -1.4051

JOB |

Energies

Energy Value Units
SCF Done: -1466.01285347 Eh
Zero-point correction 0.480410 Eh
Thermal correction to Energy 0.505415 Eh
Thermal correction to Enthalpy 0.506359 Eh
Thermal correction to Gibbs Free Energy 0.426748 Eh
Sum of electronic and zero-point Energies -1465.532444 Eh
Sum of electronic and thermal Energies -1465.507439 Eh
Sum of electronic and thermal Enthalpies -1465.506495 Eh
Sum of electronic and thermal Free Energies -1465.586106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0430 -2.5792 0.2971 4.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7051 -157.0384 -158.5034 -2.5744 25.4964 0.1152

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