GENERAL INFO

Title: 000079367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1837.64087829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2591 0.3301 -1.6678 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4610 -90.7748 -101.6273 -5.4837 4.5452 -1.6021

JOB |

Energies

Energy Value Units
SCF Done: -1837.64095758 Eh
Zero-point correction 0.109403 Eh
Thermal correction to Energy 0.122647 Eh
Thermal correction to Enthalpy 0.123591 Eh
Thermal correction to Gibbs Free Energy 0.066914 Eh
Sum of electronic and zero-point Energies -1837.531555 Eh
Sum of electronic and thermal Energies -1837.518311 Eh
Sum of electronic and thermal Enthalpies -1837.517367 Eh
Sum of electronic and thermal Free Energies -1837.574043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1757 -0.7446 -1.6447 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3795 -88.9529 -101.7248 -6.4205 -4.6502 1.4007

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