GENERAL INFO

Title: 000084803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1649.30022286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -3.3283 -0.0007 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0460 -73.2652 -83.7193 0.5522 -0.0016 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1649.30020827 Eh
Zero-point correction 0.098150 Eh
Thermal correction to Energy 0.107687 Eh
Thermal correction to Enthalpy 0.108632 Eh
Thermal correction to Gibbs Free Energy 0.060650 Eh
Sum of electronic and zero-point Energies -1649.202058 Eh
Sum of electronic and thermal Energies -1649.192521 Eh
Sum of electronic and thermal Enthalpies -1649.191577 Eh
Sum of electronic and thermal Free Energies -1649.239558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8190 3.4109 -0.0007 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6507 -70.8370 -83.7198 1.0716 0.0015 -0.0021

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