GENERAL INFO

Title: 000255797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Cl3NO3
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: -1776.50142585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3475 0.4360 2.0825 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8959 -75.9249 -79.7878 -2.1134 -2.3103 -1.5590

JOB |

Energies

Energy Value Units
SCF Done: -1776.50143830 Eh
Zero-point correction 0.079273 Eh
Thermal correction to Energy 0.090505 Eh
Thermal correction to Enthalpy 0.091450 Eh
Thermal correction to Gibbs Free Energy 0.040075 Eh
Sum of electronic and zero-point Energies -1776.422165 Eh
Sum of electronic and thermal Energies -1776.410933 Eh
Sum of electronic and thermal Enthalpies -1776.409989 Eh
Sum of electronic and thermal Free Energies -1776.461364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2932 0.2157 2.1753 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3906 -75.6650 -80.4964 -1.8759 -4.2739 -1.4190

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