GENERAL INFO

Title: 000017577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 2
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: -1799.55777321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7298 0.6171 -0.0003 2.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3416 -85.0639 -91.3294 -11.0437 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1799.55777224 Eh
Zero-point correction 0.105086 Eh
Thermal correction to Energy 0.117171 Eh
Thermal correction to Enthalpy 0.118115 Eh
Thermal correction to Gibbs Free Energy 0.066118 Eh
Sum of electronic and zero-point Energies -1799.452687 Eh
Sum of electronic and thermal Energies -1799.440601 Eh
Sum of electronic and thermal Enthalpies -1799.439657 Eh
Sum of electronic and thermal Free Energies -1799.491655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7204 0.6575 0.0003 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9721 -84.8248 -91.3295 11.1509 0.0015 -0.0001

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