GENERAL INFO

Title: 000299174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClO2
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: -917.699088977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9616 4.7240 0.0007 6.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5584 -65.2771 -70.1355 -4.5052 -0.0055 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -917.699135238 Eh
Zero-point correction 0.109199 Eh
Thermal correction to Energy 0.117796 Eh
Thermal correction to Enthalpy 0.118740 Eh
Thermal correction to Gibbs Free Energy 0.074984 Eh
Sum of electronic and zero-point Energies -917.589936 Eh
Sum of electronic and thermal Energies -917.581339 Eh
Sum of electronic and thermal Enthalpies -917.580395 Eh
Sum of electronic and thermal Free Energies -917.624151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2344 6.7385 -0.0015 6.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9746 -73.3333 -70.1367 3.9499 -0.0016 0.0061

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