GENERAL INFO

Title: 000017342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1953.15888625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9563 -4.7337 0.6177 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6355 -103.1584 -106.0057 -0.5835 6.3414 -5.7395

JOB |

Energies

Energy Value Units
SCF Done: -1953.15879442 Eh
Zero-point correction 0.163078 Eh
Thermal correction to Energy 0.180074 Eh
Thermal correction to Enthalpy 0.181018 Eh
Thermal correction to Gibbs Free Energy 0.117029 Eh
Sum of electronic and zero-point Energies -1952.995717 Eh
Sum of electronic and thermal Energies -1952.978720 Eh
Sum of electronic and thermal Enthalpies -1952.977776 Eh
Sum of electronic and thermal Free Energies -1953.041765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1158 -0.5899 -0.3201 5.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7018 -105.8824 -106.7067 -1.6972 3.4691 -7.5999

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