GENERAL INFO

Title: 000084208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55002
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: -2085.43759224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4635 2.2924 0.0000 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5656 -84.4628 -84.2191 -3.7547 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2085.43758690 Eh
Zero-point correction 0.048083 Eh
Thermal correction to Energy 0.057411 Eh
Thermal correction to Enthalpy 0.058355 Eh
Thermal correction to Gibbs Free Energy 0.011605 Eh
Sum of electronic and zero-point Energies -2085.389504 Eh
Sum of electronic and thermal Energies -2085.380176 Eh
Sum of electronic and thermal Enthalpies -2085.379232 Eh
Sum of electronic and thermal Free Energies -2085.425981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 -2.3171 0.0000 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1825 -84.9085 -84.2192 -4.3134 0.0001 -0.0001

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