GENERAL INFO

Title: 000228066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl3NO4
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: -1928.96789293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7082 -1.6440 1.9782 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5828 -109.8111 -100.5944 1.1988 5.8731 0.2757

JOB |

Energies

Energy Value Units
SCF Done: -1928.96791313 Eh
Zero-point correction 0.115346 Eh
Thermal correction to Energy 0.129405 Eh
Thermal correction to Enthalpy 0.130349 Eh
Thermal correction to Gibbs Free Energy 0.071655 Eh
Sum of electronic and zero-point Energies -1928.852567 Eh
Sum of electronic and thermal Energies -1928.838508 Eh
Sum of electronic and thermal Enthalpies -1928.837564 Eh
Sum of electronic and thermal Free Energies -1928.896259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 0.7977 2.2092 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9141 -91.3725 -98.6755 -9.0877 -5.3198 6.7782

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