GENERAL INFO

Title: 000136173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 F 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: -1249.82227755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 1.5512 -0.0002 1.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9897 -59.2572 -66.5006 -1.3948 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1249.82228071 Eh
Zero-point correction 0.071154 Eh
Thermal correction to Energy 0.078977 Eh
Thermal correction to Enthalpy 0.079921 Eh
Thermal correction to Gibbs Free Energy 0.037571 Eh
Sum of electronic and zero-point Energies -1249.751127 Eh
Sum of electronic and thermal Energies -1249.743304 Eh
Sum of electronic and thermal Enthalpies -1249.742359 Eh
Sum of electronic and thermal Free Energies -1249.784710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9153 -1.6422 0.0002 1.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6628 -59.6920 -66.5003 2.4937 -0.0002 -0.0001

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