GENERAL INFO

Title: 000017944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1723.24566065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2998 3.3552 -0.0472 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7874 -78.6818 -84.8969 -2.4726 0.0262 -1.6974

JOB |

Energies

Energy Value Units
SCF Done: -1723.24564699 Eh
Zero-point correction 0.079203 Eh
Thermal correction to Energy 0.089326 Eh
Thermal correction to Enthalpy 0.090271 Eh
Thermal correction to Gibbs Free Energy 0.041361 Eh
Sum of electronic and zero-point Energies -1723.166444 Eh
Sum of electronic and thermal Energies -1723.156321 Eh
Sum of electronic and thermal Enthalpies -1723.155376 Eh
Sum of electronic and thermal Free Energies -1723.204286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 4.1556 0.1328 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4816 -76.4761 -84.7368 -0.9486 -0.2421 2.0979

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