GENERAL INFO

Title: 000016990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 4 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: -2085.43783869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.5516 -0.0002 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5085 -84.7815 -84.1773 -0.0002 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2085.43783869 Eh
Zero-point correction 0.048061 Eh
Thermal correction to Energy 0.057410 Eh
Thermal correction to Enthalpy 0.058354 Eh
Thermal correction to Gibbs Free Energy 0.011488 Eh
Sum of electronic and zero-point Energies -2085.389778 Eh
Sum of electronic and thermal Energies -2085.380429 Eh
Sum of electronic and thermal Enthalpies -2085.379485 Eh
Sum of electronic and thermal Free Energies -2085.426351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.5516 0.0002 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5085 -84.7708 -84.1773 -0.0001 0.0001 0.0000

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