GENERAL INFO

Title: 000182781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113748
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: -1876.83728282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5371 -0.7554 1.0306 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0809 -100.8180 -105.1750 -5.3241 1.0519 2.2632

JOB |

Energies

Energy Value Units
SCF Done: -1876.83729103 Eh
Zero-point correction 0.137073 Eh
Thermal correction to Energy 0.151807 Eh
Thermal correction to Enthalpy 0.152752 Eh
Thermal correction to Gibbs Free Energy 0.094475 Eh
Sum of electronic and zero-point Energies -1876.700218 Eh
Sum of electronic and thermal Energies -1876.685484 Eh
Sum of electronic and thermal Enthalpies -1876.684539 Eh
Sum of electronic and thermal Free Energies -1876.742816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 -1.5358 1.2182 1.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8227 -88.1211 -103.4282 1.3453 2.5913 -2.9344

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