GENERAL INFO

Title: 000139749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1115.02017491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.4385 0.0000 1.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4089 -55.6940 -53.7591 -0.0005 -2.6222 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1115.02010422 Eh
Zero-point correction 0.120031 Eh
Thermal correction to Energy 0.126555 Eh
Thermal correction to Enthalpy 0.127499 Eh
Thermal correction to Gibbs Free Energy 0.088314 Eh
Sum of electronic and zero-point Energies -1114.900073 Eh
Sum of electronic and thermal Energies -1114.893549 Eh
Sum of electronic and thermal Enthalpies -1114.892605 Eh
Sum of electronic and thermal Free Energies -1114.931790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.4391 0.0000 1.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9429 -55.1056 -53.2264 -0.0005 -0.9605 -0.0003

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