GENERAL INFO

Title: 000188857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 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: -1873.54043349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 0.0750 -0.0029 0.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8276 -88.6656 -94.9001 -10.7727 0.0063 0.3239

JOB |

Energies

Energy Value Units
SCF Done: -1873.54043728 Eh
Zero-point correction 0.086833 Eh
Thermal correction to Energy 0.099176 Eh
Thermal correction to Enthalpy 0.100120 Eh
Thermal correction to Gibbs Free Energy 0.046515 Eh
Sum of electronic and zero-point Energies -1873.453604 Eh
Sum of electronic and thermal Energies -1873.441262 Eh
Sum of electronic and thermal Enthalpies -1873.440317 Eh
Sum of electronic and thermal Free Energies -1873.493922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1005 -0.0740 0.0008 0.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1595 -88.4360 -94.9019 10.7159 -0.0005 0.0064

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