GENERAL INFO

Title: 000154262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1763.46381255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 1.2357 0.0001 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1922 -84.7163 -98.9302 8.7849 0.0005 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1763.46385317 Eh
Zero-point correction 0.115930 Eh
Thermal correction to Energy 0.126807 Eh
Thermal correction to Enthalpy 0.127751 Eh
Thermal correction to Gibbs Free Energy 0.077719 Eh
Sum of electronic and zero-point Energies -1763.347924 Eh
Sum of electronic and thermal Energies -1763.337046 Eh
Sum of electronic and thermal Enthalpies -1763.336102 Eh
Sum of electronic and thermal Free Energies -1763.386134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5253 0.7801 0.0001 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7180 -80.4215 -98.9319 2.7189 0.0001 0.0012

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