GENERAL INFO

Title: 000197010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117226
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: -843.691624817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 -1.9131 -1.2474 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3112 -58.6525 -67.1814 -4.3086 -5.5611 -3.7636

JOB |

Energies

Energy Value Units
SCF Done: -843.691605771 Eh
Zero-point correction 0.125809 Eh
Thermal correction to Energy 0.134557 Eh
Thermal correction to Enthalpy 0.135501 Eh
Thermal correction to Gibbs Free Energy 0.091005 Eh
Sum of electronic and zero-point Energies -843.565797 Eh
Sum of electronic and thermal Energies -843.557049 Eh
Sum of electronic and thermal Enthalpies -843.556105 Eh
Sum of electronic and thermal Free Energies -843.600600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3956 1.5812 1.6385 2.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3222 -57.7585 -67.9456 4.2396 6.8165 -1.9146

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