GENERAL INFO

Title: 000084661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1876.89646875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -1.7865 -0.0026 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3160 -98.0807 -103.5419 9.0209 0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1876.89647170 Eh
Zero-point correction 0.138446 Eh
Thermal correction to Energy 0.152750 Eh
Thermal correction to Enthalpy 0.153694 Eh
Thermal correction to Gibbs Free Energy 0.093894 Eh
Sum of electronic and zero-point Energies -1876.758026 Eh
Sum of electronic and thermal Energies -1876.743721 Eh
Sum of electronic and thermal Enthalpies -1876.742777 Eh
Sum of electronic and thermal Free Energies -1876.802578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 1.7567 -0.0012 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2555 -98.4226 -103.5419 10.2489 0.0053 0.0026

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