GENERAL INFO

Title: 000140458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 1
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: -923.432226665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7516 0.0005 -1.3997 3.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3818 -71.7366 -83.2695 -0.0179 3.5276 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -923.432225335 Eh
Zero-point correction 0.202222 Eh
Thermal correction to Energy 0.214903 Eh
Thermal correction to Enthalpy 0.215847 Eh
Thermal correction to Gibbs Free Energy 0.162915 Eh
Sum of electronic and zero-point Energies -923.230003 Eh
Sum of electronic and thermal Energies -923.217322 Eh
Sum of electronic and thermal Enthalpies -923.216378 Eh
Sum of electronic and thermal Free Energies -923.269310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7719 0.0008 1.3588 3.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5702 -71.7366 -83.5488 0.0035 3.7676 -0.0023

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