GENERAL INFO

Title: 000007367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4482
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: -1649.28912697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2614 -0.1737 0.0005 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6580 -72.2979 -82.9100 -0.4033 -0.0078 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1649.28912999 Eh
Zero-point correction 0.097545 Eh
Thermal correction to Energy 0.107062 Eh
Thermal correction to Enthalpy 0.108007 Eh
Thermal correction to Gibbs Free Energy 0.060426 Eh
Sum of electronic and zero-point Energies -1649.191585 Eh
Sum of electronic and thermal Energies -1649.182068 Eh
Sum of electronic and thermal Enthalpies -1649.181123 Eh
Sum of electronic and thermal Free Energies -1649.228704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2628 0.1450 -0.0011 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3363 -72.2869 -82.9100 -0.2209 0.0029 0.0005

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