GENERAL INFO

Title: 000100989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1990.08583088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 1.8617 0.1432 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7635 -118.6278 -113.2803 -9.9519 -1.8439 -7.8513

JOB |

Energies

Energy Value Units
SCF Done: -1990.08587835 Eh
Zero-point correction 0.146071 Eh
Thermal correction to Energy 0.162645 Eh
Thermal correction to Enthalpy 0.163589 Eh
Thermal correction to Gibbs Free Energy 0.096829 Eh
Sum of electronic and zero-point Energies -1989.939808 Eh
Sum of electronic and thermal Energies -1989.923233 Eh
Sum of electronic and thermal Enthalpies -1989.922289 Eh
Sum of electronic and thermal Free Energies -1989.989049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2582 1.2832 1.3320 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2203 -108.5337 -119.7368 -6.8689 -10.7720 -2.1425

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