GENERAL INFO

Title: 000055121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34392
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: -1914.73034951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 1.5752 0.0000 2.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2864 -112.1236 -115.1532 -0.3383 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1914.73034975 Eh
Zero-point correction 0.132038 Eh
Thermal correction to Energy 0.144837 Eh
Thermal correction to Enthalpy 0.145781 Eh
Thermal correction to Gibbs Free Energy 0.091568 Eh
Sum of electronic and zero-point Energies -1914.598312 Eh
Sum of electronic and thermal Energies -1914.585513 Eh
Sum of electronic and thermal Enthalpies -1914.584568 Eh
Sum of electronic and thermal Free Energies -1914.638782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 1.5843 0.0000 2.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1407 -112.0244 -115.1532 0.5072 0.0002 0.0000

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