GENERAL INFO

Title: 000037270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 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: -3827.32292983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 1.0867 0.0000 1.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9699 -167.5061 -166.5100 2.4578 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3827.32295853 Eh
Zero-point correction 0.096378 Eh
Thermal correction to Energy 0.115773 Eh
Thermal correction to Enthalpy 0.116718 Eh
Thermal correction to Gibbs Free Energy 0.045976 Eh
Sum of electronic and zero-point Energies -3827.226580 Eh
Sum of electronic and thermal Energies -3827.207185 Eh
Sum of electronic and thermal Enthalpies -3827.206241 Eh
Sum of electronic and thermal Free Energies -3827.276982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 -1.0875 0.0000 1.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0563 -167.1955 -166.5097 -2.3862 0.0004 -0.0006

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