GENERAL INFO

Title: 000072864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45411
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: -843.734664029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9725 3.8219 -0.8260 4.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0322 -62.9627 -67.1583 6.6223 -3.0091 -0.1740

JOB |

Energies

Energy Value Units
SCF Done: -843.734671644 Eh
Zero-point correction 0.125407 Eh
Thermal correction to Energy 0.134664 Eh
Thermal correction to Enthalpy 0.135608 Eh
Thermal correction to Gibbs Free Energy 0.089955 Eh
Sum of electronic and zero-point Energies -843.609265 Eh
Sum of electronic and thermal Energies -843.600008 Eh
Sum of electronic and thermal Enthalpies -843.599063 Eh
Sum of electronic and thermal Free Energies -843.644716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6739 -4.0428 0.7929 4.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4968 -60.7369 -67.7255 -5.3931 2.3202 0.9825

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