GENERAL INFO

Title: 000081883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1688.55820974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0236 -2.3063 0.9886 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9637 -80.9416 -85.3845 1.6391 -8.1321 6.7667

JOB |

Energies

Energy Value Units
SCF Done: -1688.55822948 Eh
Zero-point correction 0.126487 Eh
Thermal correction to Energy 0.137468 Eh
Thermal correction to Enthalpy 0.138412 Eh
Thermal correction to Gibbs Free Energy 0.086127 Eh
Sum of electronic and zero-point Energies -1688.431743 Eh
Sum of electronic and thermal Energies -1688.420762 Eh
Sum of electronic and thermal Enthalpies -1688.419818 Eh
Sum of electronic and thermal Free Energies -1688.472103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9469 -2.3276 1.0148 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2695 -88.7859 -75.9709 -7.4304 -3.6932 -1.6334

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