GENERAL INFO

Title: 000015995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1991.27107467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 -2.7001 0.3950 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8170 -121.2917 -112.8529 13.7118 -2.1612 -0.7537

JOB |

Energies

Energy Value Units
SCF Done: -1991.27102730 Eh
Zero-point correction 0.169751 Eh
Thermal correction to Energy 0.185882 Eh
Thermal correction to Enthalpy 0.186827 Eh
Thermal correction to Gibbs Free Energy 0.123387 Eh
Sum of electronic and zero-point Energies -1991.101276 Eh
Sum of electronic and thermal Energies -1991.085145 Eh
Sum of electronic and thermal Enthalpies -1991.084201 Eh
Sum of electronic and thermal Free Energies -1991.147640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6520 -2.8097 0.1313 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9195 -120.2470 -113.1841 -15.7757 0.6209 0.9928

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