GENERAL INFO

Title: 000081443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 O 1
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: -1763.69990274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5279 0.8683 -0.0345 1.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7468 -91.7387 -92.0285 -5.2916 0.2650 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1763.69984970 Eh
Zero-point correction 0.128332 Eh
Thermal correction to Energy 0.141181 Eh
Thermal correction to Enthalpy 0.142125 Eh
Thermal correction to Gibbs Free Energy 0.088449 Eh
Sum of electronic and zero-point Energies -1763.571518 Eh
Sum of electronic and thermal Energies -1763.558669 Eh
Sum of electronic and thermal Enthalpies -1763.557725 Eh
Sum of electronic and thermal Free Energies -1763.611401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 -1.7573 -0.0009 1.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2173 -92.2662 -92.0279 4.9772 -0.0050 -0.0207

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