GENERAL INFO

Title: 000077988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 3 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: -1513.10349777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8395 -0.0007 0.1424 1.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8927 -55.5205 -56.5180 0.0022 -3.1126 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1513.10346253 Eh
Zero-point correction 0.063034 Eh
Thermal correction to Energy 0.070575 Eh
Thermal correction to Enthalpy 0.071520 Eh
Thermal correction to Gibbs Free Energy 0.030406 Eh
Sum of electronic and zero-point Energies -1513.040429 Eh
Sum of electronic and thermal Energies -1513.032887 Eh
Sum of electronic and thermal Enthalpies -1513.031943 Eh
Sum of electronic and thermal Free Energies -1513.073057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 0.0001 0.7440 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7230 -55.5207 -58.3945 -0.0003 2.5844 0.0003

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