GENERAL INFO

Title: 000006344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -959.191802183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0797 0.0001 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6540 -29.9393 -31.1740 0.0000 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -959.191802183 Eh
Zero-point correction 0.028526 Eh
Thermal correction to Energy 0.032208 Eh
Thermal correction to Enthalpy 0.033152 Eh
Thermal correction to Gibbs Free Energy 0.001530 Eh
Sum of electronic and zero-point Energies -959.163276 Eh
Sum of electronic and thermal Energies -959.159594 Eh
Sum of electronic and thermal Enthalpies -959.158650 Eh
Sum of electronic and thermal Free Energies -959.190272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0797 0.0000 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1740 -29.4685 -34.6540 0.0003 0.0000 0.0000

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