GENERAL INFO

Title: 000084933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -920.059771393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8737 2.8840 -1.4681 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0155 -68.0089 -73.7843 2.7827 -7.6449 -3.0103

JOB |

Energies

Energy Value Units
SCF Done: -920.059727301 Eh
Zero-point correction 0.152916 Eh
Thermal correction to Energy 0.163591 Eh
Thermal correction to Enthalpy 0.164535 Eh
Thermal correction to Gibbs Free Energy 0.115248 Eh
Sum of electronic and zero-point Energies -919.906811 Eh
Sum of electronic and thermal Energies -919.896137 Eh
Sum of electronic and thermal Enthalpies -919.895193 Eh
Sum of electronic and thermal Free Energies -919.944479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6190 -3.2017 -1.0543 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4009 -65.6438 -75.4315 3.4041 7.1319 1.2605

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