GENERAL INFO

Title: 000179125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110296
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: -923.403381761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 2.7450 -2.7383 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0902 -81.9774 -80.8418 1.8708 -8.2565 2.5534

JOB |

Energies

Energy Value Units
SCF Done: -923.403469344 Eh
Zero-point correction 0.203447 Eh
Thermal correction to Energy 0.215648 Eh
Thermal correction to Enthalpy 0.216592 Eh
Thermal correction to Gibbs Free Energy 0.165036 Eh
Sum of electronic and zero-point Energies -923.200022 Eh
Sum of electronic and thermal Energies -923.187821 Eh
Sum of electronic and thermal Enthalpies -923.186877 Eh
Sum of electronic and thermal Free Energies -923.238433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6485 -2.3875 -2.8239 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0672 -79.5954 -81.8359 2.5304 8.0931 0.0780

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