GENERAL INFO

Title: 000160791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1609.03714263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 1.5097 -0.9397 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7900 -71.0248 -65.0453 3.5767 -2.9269 0.8104

JOB |

Energies

Energy Value Units
SCF Done: -1609.03715661 Eh
Zero-point correction 0.059669 Eh
Thermal correction to Energy 0.068840 Eh
Thermal correction to Enthalpy 0.069785 Eh
Thermal correction to Gibbs Free Energy 0.023430 Eh
Sum of electronic and zero-point Energies -1608.977488 Eh
Sum of electronic and thermal Energies -1608.968316 Eh
Sum of electronic and thermal Enthalpies -1608.967372 Eh
Sum of electronic and thermal Free Energies -1609.013727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 -1.5855 0.0622 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4646 -72.6981 -66.0418 3.0542 -0.0939 0.1281

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