GENERAL INFO

Title: 000055075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 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: -1533.88734165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 1.3172 0.0001 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4644 -57.0026 -63.6697 1.3315 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1533.88734024 Eh
Zero-point correction 0.056345 Eh
Thermal correction to Energy 0.064254 Eh
Thermal correction to Enthalpy 0.065198 Eh
Thermal correction to Gibbs Free Energy 0.021867 Eh
Sum of electronic and zero-point Energies -1533.830996 Eh
Sum of electronic and thermal Energies -1533.823086 Eh
Sum of electronic and thermal Enthalpies -1533.822142 Eh
Sum of electronic and thermal Free Energies -1533.865473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 -1.3230 0.0001 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4803 -56.5822 -63.6697 1.2080 -0.0001 -0.0007

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