GENERAL INFO

Title: 000024999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -923.685677686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2815 2.7570 0.0634 4.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9511 -79.2765 -72.2667 4.1543 -0.6455 -0.6508

JOB |

Energies

Energy Value Units
SCF Done: -923.685653348 Eh
Zero-point correction 0.218519 Eh
Thermal correction to Energy 0.232670 Eh
Thermal correction to Enthalpy 0.233614 Eh
Thermal correction to Gibbs Free Energy 0.173016 Eh
Sum of electronic and zero-point Energies -923.467134 Eh
Sum of electronic and thermal Energies -923.452983 Eh
Sum of electronic and thermal Enthalpies -923.452039 Eh
Sum of electronic and thermal Free Energies -923.512637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3283 -2.6997 0.0822 4.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4435 -79.1814 -72.1922 -2.4917 0.7200 -0.2337

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