GENERAL INFO

Title: 000032436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 1
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: -1914.72509876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7412 0.9535 0.0000 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1647 -110.0807 -115.1805 -4.6371 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1914.72513355 Eh
Zero-point correction 0.132222 Eh
Thermal correction to Energy 0.145004 Eh
Thermal correction to Enthalpy 0.145948 Eh
Thermal correction to Gibbs Free Energy 0.091968 Eh
Sum of electronic and zero-point Energies -1914.592912 Eh
Sum of electronic and thermal Energies -1914.580129 Eh
Sum of electronic and thermal Enthalpies -1914.579185 Eh
Sum of electronic and thermal Free Energies -1914.633166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 0.6057 0.0000 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4650 -108.9456 -115.1801 5.4424 -0.0003 0.0001

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