GENERAL INFO

Title: 000101272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82829
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: -1876.89360640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1323 0.0091 -1.3191 1.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9958 -98.8328 -107.9257 0.0306 -3.1300 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1876.89360942 Eh
Zero-point correction 0.137265 Eh
Thermal correction to Energy 0.151060 Eh
Thermal correction to Enthalpy 0.152005 Eh
Thermal correction to Gibbs Free Energy 0.093782 Eh
Sum of electronic and zero-point Energies -1876.756345 Eh
Sum of electronic and thermal Energies -1876.742549 Eh
Sum of electronic and thermal Enthalpies -1876.741605 Eh
Sum of electronic and thermal Free Energies -1876.799828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 0.0098 -1.3087 1.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4069 -98.8325 -107.9470 0.0374 -3.2931 0.0166

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