GENERAL INFO

Title: 000234691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClO2
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: -1232.87687297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8072 0.8138 -1.4430 5.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2475 -120.9420 -120.0225 0.2609 1.4315 2.4496

JOB |

Energies

Energy Value Units
SCF Done: -1232.87685605 Eh
Zero-point correction 0.354872 Eh
Thermal correction to Energy 0.374841 Eh
Thermal correction to Enthalpy 0.375785 Eh
Thermal correction to Gibbs Free Energy 0.304510 Eh
Sum of electronic and zero-point Energies -1232.521984 Eh
Sum of electronic and thermal Energies -1232.502015 Eh
Sum of electronic and thermal Enthalpies -1232.501071 Eh
Sum of electronic and thermal Free Energies -1232.572346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8264 -0.2857 -1.5745 5.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3967 -119.2991 -121.4798 0.6997 -0.5532 -2.2014

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