GENERAL INFO

Title: 000013133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -1549.92971451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2332 2.3555 1.4710 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6018 -65.5058 -58.5045 0.6971 -1.1353 0.7932

JOB |

Energies

Energy Value Units
SCF Done: -1549.92968925 Eh
Zero-point correction 0.044705 Eh
Thermal correction to Energy 0.052579 Eh
Thermal correction to Enthalpy 0.053523 Eh
Thermal correction to Gibbs Free Energy 0.010834 Eh
Sum of electronic and zero-point Energies -1549.884984 Eh
Sum of electronic and thermal Energies -1549.877111 Eh
Sum of electronic and thermal Enthalpies -1549.876166 Eh
Sum of electronic and thermal Free Energies -1549.918855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2329 -1.7505 -2.4726 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2597 -66.5436 -59.2924 -0.1032 0.0214 -3.0664

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