GENERAL INFO

Title: 000296901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO2
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: -920.058545738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8766 1.1999 2.0980 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9195 -74.4749 -71.2947 -1.6444 -3.6343 2.6789

JOB |

Energies

Energy Value Units
SCF Done: -920.058579478 Eh
Zero-point correction 0.153679 Eh
Thermal correction to Energy 0.163217 Eh
Thermal correction to Enthalpy 0.164161 Eh
Thermal correction to Gibbs Free Energy 0.118436 Eh
Sum of electronic and zero-point Energies -919.904900 Eh
Sum of electronic and thermal Energies -919.895363 Eh
Sum of electronic and thermal Enthalpies -919.894418 Eh
Sum of electronic and thermal Free Energies -919.940144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -1.6375 1.6816 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2249 -71.6751 -72.8714 -2.7291 2.6641 -3.7434

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