GENERAL INFO

Title: 000080270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50746
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: -920.056764395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 4.6925 0.1740 5.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2572 -70.5925 -71.2493 -5.7033 -0.6160 -1.4190

JOB |

Energies

Energy Value Units
SCF Done: -920.056775290 Eh
Zero-point correction 0.152226 Eh
Thermal correction to Energy 0.163148 Eh
Thermal correction to Enthalpy 0.164092 Eh
Thermal correction to Gibbs Free Energy 0.114222 Eh
Sum of electronic and zero-point Energies -919.904549 Eh
Sum of electronic and thermal Energies -919.893628 Eh
Sum of electronic and thermal Enthalpies -919.892684 Eh
Sum of electronic and thermal Free Energies -919.942553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 4.4582 0.2514 5.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8830 -70.5310 -71.0226 7.2581 0.0721 1.8380

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