GENERAL INFO

Title: 000245159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3NO4
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: -2041.92654039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5273 -2.0699 -2.1433 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2547 -116.7539 -114.5511 2.8910 -8.1539 2.0388

JOB |

Energies

Energy Value Units
SCF Done: -2041.92654006 Eh
Zero-point correction 0.111233 Eh
Thermal correction to Energy 0.126708 Eh
Thermal correction to Enthalpy 0.127652 Eh
Thermal correction to Gibbs Free Energy 0.064733 Eh
Sum of electronic and zero-point Energies -2041.815307 Eh
Sum of electronic and thermal Energies -2041.799832 Eh
Sum of electronic and thermal Enthalpies -2041.798888 Eh
Sum of electronic and thermal Free Energies -2041.861808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 -2.1526 -2.0771 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9214 -117.7570 -114.3017 2.2552 -7.8933 1.5574

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