GENERAL INFO

Title: 000158760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1952.01152027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5944 -0.8183 2.9547 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9952 -108.8827 -108.3951 1.6052 -4.5089 -0.5611

JOB |

Energies

Energy Value Units
SCF Done: -1952.01146652 Eh
Zero-point correction 0.140457 Eh
Thermal correction to Energy 0.156675 Eh
Thermal correction to Enthalpy 0.157619 Eh
Thermal correction to Gibbs Free Energy 0.094157 Eh
Sum of electronic and zero-point Energies -1951.871010 Eh
Sum of electronic and thermal Energies -1951.854791 Eh
Sum of electronic and thermal Enthalpies -1951.853847 Eh
Sum of electronic and thermal Free Energies -1951.917309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5298 1.4328 2.8171 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6953 -108.3000 -108.7324 3.7718 5.4794 0.9534

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