GENERAL INFO

Title: 000011331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1912.77013740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0145 -2.9955 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6044 -98.2157 -106.7680 -0.0698 -8.8790 -0.0868

JOB |

Energies

Energy Value Units
SCF Done: -1912.77013596 Eh
Zero-point correction 0.113786 Eh
Thermal correction to Energy 0.127927 Eh
Thermal correction to Enthalpy 0.128871 Eh
Thermal correction to Gibbs Free Energy 0.068756 Eh
Sum of electronic and zero-point Energies -1912.656350 Eh
Sum of electronic and thermal Energies -1912.642209 Eh
Sum of electronic and thermal Enthalpies -1912.641265 Eh
Sum of electronic and thermal Free Energies -1912.701380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 -0.0052 2.9954 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7999 -98.2152 -106.6584 0.0463 -9.8006 0.0589

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