GENERAL INFO

Title: 000160546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1647.34578298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 -1.2774 0.5188 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1984 -64.2083 -67.5077 2.0706 1.7055 -2.5735

JOB |

Energies

Energy Value Units
SCF Done: -1647.34577623 Eh
Zero-point correction 0.082021 Eh
Thermal correction to Energy 0.091683 Eh
Thermal correction to Enthalpy 0.092627 Eh
Thermal correction to Gibbs Free Energy 0.046331 Eh
Sum of electronic and zero-point Energies -1647.263755 Eh
Sum of electronic and thermal Energies -1647.254093 Eh
Sum of electronic and thermal Enthalpies -1647.253149 Eh
Sum of electronic and thermal Free Energies -1647.299445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4890 -1.2835 -0.5012 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4224 -64.1058 -67.5995 -2.6625 1.8355 2.7691

Report data Creative Commons License
This HTML file Creative Commons License