GENERAL INFO

Title: 000129598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1232.91663734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0961 -1.9089 0.3698 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4759 -116.6591 -124.6313 21.4800 -1.8248 3.8320

JOB |

Energies

Energy Value Units
SCF Done: -1232.91653017 Eh
Zero-point correction 0.353015 Eh
Thermal correction to Energy 0.374293 Eh
Thermal correction to Enthalpy 0.375237 Eh
Thermal correction to Gibbs Free Energy 0.302635 Eh
Sum of electronic and zero-point Energies -1232.563516 Eh
Sum of electronic and thermal Energies -1232.542237 Eh
Sum of electronic and thermal Enthalpies -1232.541293 Eh
Sum of electronic and thermal Free Energies -1232.613895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 1.8017 0.0271 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2755 -112.6858 -123.3520 18.9093 -1.4089 -4.1862

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