GENERAL INFO

Title: 000005564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1991.03996666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1187 -1.6452 -1.1520 2.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8190 -122.1255 -106.9453 -0.2284 -4.4773 -0.3156

JOB |

Energies

Energy Value Units
SCF Done: -1991.03993921 Eh
Zero-point correction 0.155561 Eh
Thermal correction to Energy 0.171102 Eh
Thermal correction to Enthalpy 0.172046 Eh
Thermal correction to Gibbs Free Energy 0.110239 Eh
Sum of electronic and zero-point Energies -1990.884378 Eh
Sum of electronic and thermal Energies -1990.868837 Eh
Sum of electronic and thermal Enthalpies -1990.867893 Eh
Sum of electronic and thermal Free Energies -1990.929700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 -1.8701 0.7126 2.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8138 -120.3964 -108.2569 1.8932 -1.5584 -5.0033

Report data Creative Commons License
This HTML file Creative Commons License