GENERAL INFO

Title: 000055092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1689.71384250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1352 -2.2664 -2.2824 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0854 -79.1268 -89.1362 -3.5342 -2.7803 -1.2448

JOB |

Energies

Energy Value Units
SCF Done: -1689.71381201 Eh
Zero-point correction 0.147521 Eh
Thermal correction to Energy 0.158940 Eh
Thermal correction to Enthalpy 0.159884 Eh
Thermal correction to Gibbs Free Energy 0.109284 Eh
Sum of electronic and zero-point Energies -1689.566291 Eh
Sum of electronic and thermal Energies -1689.554872 Eh
Sum of electronic and thermal Enthalpies -1689.553928 Eh
Sum of electronic and thermal Free Energies -1689.604528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0032 2.1141 -2.4820 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3821 -78.1116 -88.5922 -2.2901 3.3200 -0.5062

Report data Creative Commons License
This HTML file Creative Commons License