GENERAL INFO

Title: 000041541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 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: -1840.76288052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6561 2.3323 0.0000 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5386 -106.9142 -102.5933 3.0700 0.0001 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1840.76287922 Eh
Zero-point correction 0.148917 Eh
Thermal correction to Energy 0.161184 Eh
Thermal correction to Enthalpy 0.162128 Eh
Thermal correction to Gibbs Free Energy 0.108840 Eh
Sum of electronic and zero-point Energies -1840.613962 Eh
Sum of electronic and thermal Energies -1840.601695 Eh
Sum of electronic and thermal Enthalpies -1840.600751 Eh
Sum of electronic and thermal Free Energies -1840.654039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6809 -2.3038 0.0000 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3430 -105.6710 -102.5933 -0.9976 -0.0002 -0.0040

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