GENERAL INFO

Title: 000031173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -1089.33451056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2245 -0.9469 -0.0001 2.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4346 -44.7050 -48.0499 -2.0491 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1089.33453800 Eh
Zero-point correction 0.031362 Eh
Thermal correction to Energy 0.037527 Eh
Thermal correction to Enthalpy 0.038471 Eh
Thermal correction to Gibbs Free Energy 0.000050 Eh
Sum of electronic and zero-point Energies -1089.303176 Eh
Sum of electronic and thermal Energies -1089.297011 Eh
Sum of electronic and thermal Enthalpies -1089.296067 Eh
Sum of electronic and thermal Free Energies -1089.334488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3364 -0.6204 -0.0001 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9675 -45.1614 -48.0500 -3.9881 0.0001 0.0000

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