GENERAL INFO

Title: 000238650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27ClO2
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: -1349.45440714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -0.6176 -1.4667 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1302 -137.8170 -138.3162 10.0485 -9.4294 -3.0814

JOB |

Energies

Energy Value Units
SCF Done: -1349.45447971 Eh
Zero-point correction 0.421062 Eh
Thermal correction to Energy 0.441764 Eh
Thermal correction to Enthalpy 0.442708 Eh
Thermal correction to Gibbs Free Energy 0.373377 Eh
Sum of electronic and zero-point Energies -1349.033417 Eh
Sum of electronic and thermal Energies -1349.012716 Eh
Sum of electronic and thermal Enthalpies -1349.011772 Eh
Sum of electronic and thermal Free Energies -1349.081103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3206 0.6358 1.4169 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4483 -138.5285 -137.9779 -10.6370 10.0181 -2.9892

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