GENERAL INFO

Title: 000043407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29276
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: -1799.55887908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 -2.4039 1.4652 3.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1438 -79.9380 -90.4229 -6.9672 1.8553 -3.5024

JOB |

Energies

Energy Value Units
SCF Done: -1799.55886272 Eh
Zero-point correction 0.104761 Eh
Thermal correction to Energy 0.117034 Eh
Thermal correction to Enthalpy 0.117978 Eh
Thermal correction to Gibbs Free Energy 0.065271 Eh
Sum of electronic and zero-point Energies -1799.454101 Eh
Sum of electronic and thermal Energies -1799.441829 Eh
Sum of electronic and thermal Enthalpies -1799.440884 Eh
Sum of electronic and thermal Free Energies -1799.493591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 2.5074 1.4266 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2818 -77.7368 -90.6241 -5.5381 -1.8362 3.7402

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