GENERAL INFO

Title: 000093471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1989.84507784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3108 -1.6723 0.0000 1.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1797 -113.8952 -120.4571 -6.8469 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.84508371 Eh
Zero-point correction 0.134637 Eh
Thermal correction to Energy 0.148693 Eh
Thermal correction to Enthalpy 0.149637 Eh
Thermal correction to Gibbs Free Energy 0.092263 Eh
Sum of electronic and zero-point Energies -1989.710446 Eh
Sum of electronic and thermal Energies -1989.696391 Eh
Sum of electronic and thermal Enthalpies -1989.695447 Eh
Sum of electronic and thermal Free Energies -1989.752821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -1.6860 0.0000 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7940 -112.5939 -120.4568 6.6149 0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License