GENERAL INFO

Title: 000016378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10715
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: -1649.29841633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 -0.6947 0.0255 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8340 -70.9167 -80.6108 2.8853 -0.1094 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -1649.29838980 Eh
Zero-point correction 0.097240 Eh
Thermal correction to Energy 0.107122 Eh
Thermal correction to Enthalpy 0.108066 Eh
Thermal correction to Gibbs Free Energy 0.060846 Eh
Sum of electronic and zero-point Energies -1649.201150 Eh
Sum of electronic and thermal Energies -1649.191268 Eh
Sum of electronic and thermal Enthalpies -1649.190324 Eh
Sum of electronic and thermal Free Energies -1649.237544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0404 -0.6038 -0.0007 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9520 -70.3705 -80.6092 -1.3887 0.0002 0.0006

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