GENERAL INFO

Title: 000239803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClO2
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: -1348.25587368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2801 -0.6966 -2.3733 2.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9404 -134.6942 -137.5208 10.8838 -7.5746 -3.2133

JOB |

Energies

Energy Value Units
SCF Done: -1348.25583632 Eh
Zero-point correction 0.397818 Eh
Thermal correction to Energy 0.418338 Eh
Thermal correction to Enthalpy 0.419282 Eh
Thermal correction to Gibbs Free Energy 0.349472 Eh
Sum of electronic and zero-point Energies -1347.858018 Eh
Sum of electronic and thermal Energies -1347.837498 Eh
Sum of electronic and thermal Enthalpies -1347.836554 Eh
Sum of electronic and thermal Free Energies -1347.906364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 0.7773 2.3400 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2124 -136.1197 -137.2879 -13.6098 8.1228 -3.2025

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