GENERAL INFO

Title: 000006575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -1456.58856051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 1.1325 0.0001 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7592 -46.4171 -50.3293 0.0202 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1456.58855226 Eh
Zero-point correction 0.023574 Eh
Thermal correction to Energy 0.029190 Eh
Thermal correction to Enthalpy 0.030134 Eh
Thermal correction to Gibbs Free Energy -0.007316 Eh
Sum of electronic and zero-point Energies -1456.564978 Eh
Sum of electronic and thermal Energies -1456.559362 Eh
Sum of electronic and thermal Enthalpies -1456.558418 Eh
Sum of electronic and thermal Free Energies -1456.595868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1026 -1.1299 0.0001 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7580 -46.1501 -50.3293 -0.1154 -0.0001 -0.0002

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