GENERAL INFO

Title: 000052068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.36642560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 1.7370 0.0061 2.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3525 -79.4657 -89.4359 -1.7928 -0.8120 -0.7704

JOB |

Energies

Energy Value Units
SCF Done: -1798.36651553 Eh
Zero-point correction 0.082040 Eh
Thermal correction to Energy 0.093544 Eh
Thermal correction to Enthalpy 0.094489 Eh
Thermal correction to Gibbs Free Energy 0.043273 Eh
Sum of electronic and zero-point Energies -1798.284475 Eh
Sum of electronic and thermal Energies -1798.272971 Eh
Sum of electronic and thermal Enthalpies -1798.272027 Eh
Sum of electronic and thermal Free Energies -1798.323243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4170 1.5023 -0.0060 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8679 -79.0719 -89.4429 -1.0276 -0.0193 0.0025

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