GENERAL INFO

Title: 000006574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1457.82392235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 0.0001 3.3223 3.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2969 -51.7660 -46.9347 -0.0001 0.7159 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1457.82392322 Eh
Zero-point correction 0.047418 Eh
Thermal correction to Energy 0.053331 Eh
Thermal correction to Enthalpy 0.054275 Eh
Thermal correction to Gibbs Free Energy 0.015998 Eh
Sum of electronic and zero-point Energies -1457.776505 Eh
Sum of electronic and thermal Energies -1457.770592 Eh
Sum of electronic and thermal Enthalpies -1457.769648 Eh
Sum of electronic and thermal Free Energies -1457.807925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 0.0000 3.3228 3.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3535 -51.7657 -45.7303 0.0000 -0.4481 0.0000

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