GENERAL INFO

Title: 000096078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64605
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: -1876.87547274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9390 0.1208 0.0147 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5739 -106.4666 -93.6132 0.5557 0.0742 0.0842

JOB |

Energies

Energy Value Units
SCF Done: -1876.87562096 Eh
Zero-point correction 0.138452 Eh
Thermal correction to Energy 0.152428 Eh
Thermal correction to Enthalpy 0.153372 Eh
Thermal correction to Gibbs Free Energy 0.093515 Eh
Sum of electronic and zero-point Energies -1876.737169 Eh
Sum of electronic and thermal Energies -1876.723193 Eh
Sum of electronic and thermal Enthalpies -1876.722249 Eh
Sum of electronic and thermal Free Energies -1876.782106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9401 0.0765 0.0504 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3588 -99.7504 -100.2834 -0.1219 -0.2361 -6.4005

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