GENERAL INFO

Title: 000110766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 2 N 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: -1129.81970691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4177 -3.0802 0.7823 3.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1300 -60.8964 -51.4509 -0.3701 1.7756 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -1129.81966964 Eh
Zero-point correction 0.082016 Eh
Thermal correction to Energy 0.090189 Eh
Thermal correction to Enthalpy 0.091133 Eh
Thermal correction to Gibbs Free Energy 0.048538 Eh
Sum of electronic and zero-point Energies -1129.737654 Eh
Sum of electronic and thermal Energies -1129.729481 Eh
Sum of electronic and thermal Enthalpies -1129.728536 Eh
Sum of electronic and thermal Free Energies -1129.771132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 -3.2696 1.1909 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0877 -62.9320 -51.1718 -0.4754 0.9737 1.4458

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