GENERAL INFO

Title: 000138822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 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: -537.842107472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7471 -0.5819 0.0000 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5182 -22.6448 -27.2709 0.1597 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.842106953 Eh
Zero-point correction 0.041559 Eh
Thermal correction to Energy 0.045185 Eh
Thermal correction to Enthalpy 0.046129 Eh
Thermal correction to Gibbs Free Energy 0.015983 Eh
Sum of electronic and zero-point Energies -537.800548 Eh
Sum of electronic and thermal Energies -537.796922 Eh
Sum of electronic and thermal Enthalpies -537.795978 Eh
Sum of electronic and thermal Free Energies -537.826124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7699 0.5077 0.0000 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0593 -22.5907 -27.2709 0.2069 0.0000 0.0001

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