GENERAL INFO

Title: 000007679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -843.749917136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1274 -0.0884 1.9134 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7595 -57.8482 -69.9663 -0.2553 5.6194 0.5395

JOB |

Energies

Energy Value Units
SCF Done: -843.749917932 Eh
Zero-point correction 0.126039 Eh
Thermal correction to Energy 0.135230 Eh
Thermal correction to Enthalpy 0.136174 Eh
Thermal correction to Gibbs Free Energy 0.088675 Eh
Sum of electronic and zero-point Energies -843.623879 Eh
Sum of electronic and thermal Energies -843.614688 Eh
Sum of electronic and thermal Enthalpies -843.613743 Eh
Sum of electronic and thermal Free Energies -843.661243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0451 0.0309 -2.0436 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1043 -57.8276 -70.5950 0.0555 -4.7126 0.2021

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