GENERAL INFO

Title: 000032834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19296
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: -1189.92428549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.6289 0.0570 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2397 -60.3251 -69.1090 -0.0040 -0.0001 0.1211

JOB |

Energies

Energy Value Units
SCF Done: -1189.92428552 Eh
Zero-point correction 0.106482 Eh
Thermal correction to Energy 0.115208 Eh
Thermal correction to Enthalpy 0.116152 Eh
Thermal correction to Gibbs Free Energy 0.071793 Eh
Sum of electronic and zero-point Energies -1189.817803 Eh
Sum of electronic and thermal Energies -1189.809078 Eh
Sum of electronic and thermal Enthalpies -1189.808134 Eh
Sum of electronic and thermal Free Energies -1189.852493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6287 0.0655 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2397 -58.6777 -69.1081 0.0004 -0.0001 0.1713

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