GENERAL INFO

Title: 000285786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl3NO4
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: -1930.13291640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 -0.6604 -0.7015 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3274 -108.4061 -95.3663 8.8841 -2.1986 -2.2416

JOB |

Energies

Energy Value Units
SCF Done: -1930.13297177 Eh
Zero-point correction 0.139202 Eh
Thermal correction to Energy 0.154279 Eh
Thermal correction to Enthalpy 0.155223 Eh
Thermal correction to Gibbs Free Energy 0.094230 Eh
Sum of electronic and zero-point Energies -1929.993770 Eh
Sum of electronic and thermal Energies -1929.978693 Eh
Sum of electronic and thermal Enthalpies -1929.977749 Eh
Sum of electronic and thermal Free Energies -1930.038742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9487 -1.0403 -0.7032 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5826 -110.1120 -95.2248 -8.2771 1.5771 -2.8912

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