GENERAL INFO

Title: 000091775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 3 O 3
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: -1797.38987811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8813 -0.3810 0.7930 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4135 -84.8969 -83.5248 2.9308 -0.2042 0.6406

JOB |

Energies

Energy Value Units
SCF Done: -1797.38987721 Eh
Zero-point correction 0.073699 Eh
Thermal correction to Energy 0.085644 Eh
Thermal correction to Enthalpy 0.086588 Eh
Thermal correction to Gibbs Free Energy 0.032477 Eh
Sum of electronic and zero-point Energies -1797.316178 Eh
Sum of electronic and thermal Energies -1797.304233 Eh
Sum of electronic and thermal Enthalpies -1797.303289 Eh
Sum of electronic and thermal Free Energies -1797.357401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8023 -1.2412 0.0075 4.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7822 -83.1545 -83.4858 2.4949 0.0013 -0.0816

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