GENERAL INFO

Title: 000010588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 O 2
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: -1685.40648678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3843 0.5450 -0.0004 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9412 -78.6220 -71.7209 0.8207 0.0001 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1685.40648088 Eh
Zero-point correction 0.086497 Eh
Thermal correction to Energy 0.096510 Eh
Thermal correction to Enthalpy 0.097454 Eh
Thermal correction to Gibbs Free Energy 0.049450 Eh
Sum of electronic and zero-point Energies -1685.319984 Eh
Sum of electronic and thermal Energies -1685.309971 Eh
Sum of electronic and thermal Enthalpies -1685.309027 Eh
Sum of electronic and thermal Free Energies -1685.357031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 -0.5756 0.0002 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8171 -78.8380 -71.7209 -1.0257 -0.0009 0.0007

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