GENERAL INFO

Title: 000104502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1268.43589655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 0.0327 -2.3257 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7732 -72.0787 -84.1165 0.1135 -5.8506 0.1695

JOB |

Energies

Energy Value Units
SCF Done: -1268.43589047 Eh
Zero-point correction 0.164290 Eh
Thermal correction to Energy 0.175497 Eh
Thermal correction to Enthalpy 0.176442 Eh
Thermal correction to Gibbs Free Energy 0.123815 Eh
Sum of electronic and zero-point Energies -1268.271601 Eh
Sum of electronic and thermal Energies -1268.260393 Eh
Sum of electronic and thermal Enthalpies -1268.259449 Eh
Sum of electronic and thermal Free Energies -1268.312075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9407 -2.3548 0.0080 2.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8953 -82.5964 -72.0763 -5.9109 0.0293 0.0441

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