GENERAL INFO

Title: 000024357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 3 N 2
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: -1604.02606121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 4.0001 -0.0002 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6627 -64.4371 -66.6541 -3.6421 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1604.02605987 Eh
Zero-point correction 0.041181 Eh
Thermal correction to Energy 0.048591 Eh
Thermal correction to Enthalpy 0.049535 Eh
Thermal correction to Gibbs Free Energy 0.007553 Eh
Sum of electronic and zero-point Energies -1603.984879 Eh
Sum of electronic and thermal Energies -1603.977469 Eh
Sum of electronic and thermal Enthalpies -1603.976525 Eh
Sum of electronic and thermal Free Energies -1604.018507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 3.9961 0.0002 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4313 -64.6974 -66.6541 4.1034 0.0003 0.0003

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