GENERAL INFO

Title: 000153702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1427.93681443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4847 -1.7018 1.4335 5.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1769 -152.0950 -153.9654 -0.0102 -20.4743 -3.6843

JOB |

Energies

Energy Value Units
SCF Done: -1427.93669768 Eh
Zero-point correction 0.475731 Eh
Thermal correction to Energy 0.499447 Eh
Thermal correction to Enthalpy 0.500392 Eh
Thermal correction to Gibbs Free Energy 0.422969 Eh
Sum of electronic and zero-point Energies -1427.460966 Eh
Sum of electronic and thermal Energies -1427.437250 Eh
Sum of electronic and thermal Enthalpies -1427.436306 Eh
Sum of electronic and thermal Free Energies -1427.513729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6026 1.3961 -1.3888 5.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8387 -151.7444 -153.6041 3.1768 19.3973 -5.3349

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