GENERAL INFO

Title: 000031980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1551.14282761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 -2.4412 1.8636 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0868 -59.9686 -63.1318 4.3841 -3.5878 -1.2839

JOB |

Energies

Energy Value Units
SCF Done: -1551.14282487 Eh
Zero-point correction 0.068222 Eh
Thermal correction to Energy 0.076448 Eh
Thermal correction to Enthalpy 0.077392 Eh
Thermal correction to Gibbs Free Energy 0.032334 Eh
Sum of electronic and zero-point Energies -1551.074602 Eh
Sum of electronic and thermal Energies -1551.066377 Eh
Sum of electronic and thermal Enthalpies -1551.065433 Eh
Sum of electronic and thermal Free Energies -1551.110491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 0.5498 2.9695 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1420 -62.8498 -58.9902 1.0414 6.7287 1.1064

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