GENERAL INFO

Title: 000007723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 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: -1189.92552810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 0.0000 -2.1006 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8002 -58.2910 -69.2939 -0.0008 6.0957 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1189.92553581 Eh
Zero-point correction 0.107821 Eh
Thermal correction to Energy 0.116160 Eh
Thermal correction to Enthalpy 0.117104 Eh
Thermal correction to Gibbs Free Energy 0.072782 Eh
Sum of electronic and zero-point Energies -1189.817715 Eh
Sum of electronic and thermal Energies -1189.809376 Eh
Sum of electronic and thermal Enthalpies -1189.808432 Eh
Sum of electronic and thermal Free Energies -1189.852754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 0.0002 2.1050 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2052 -58.2909 -68.2543 0.0004 5.7649 -0.0004

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