GENERAL INFO

Title: 000033515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -1166.69040194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3667 0.7407 -0.0002 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5773 -53.9802 -61.1917 -3.8155 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1166.69040315 Eh
Zero-point correction 0.067453 Eh
Thermal correction to Energy 0.074240 Eh
Thermal correction to Enthalpy 0.075184 Eh
Thermal correction to Gibbs Free Energy 0.035189 Eh
Sum of electronic and zero-point Energies -1166.622950 Eh
Sum of electronic and thermal Energies -1166.616163 Eh
Sum of electronic and thermal Enthalpies -1166.615219 Eh
Sum of electronic and thermal Free Energies -1166.655215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3851 0.6793 0.0002 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4384 -53.7661 -61.1917 4.8624 0.0002 0.0006

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