GENERAL INFO

Title: 000078111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 O 1
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: -1915.92120377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -1.5212 0.1835 1.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6245 -107.4501 -115.3931 8.0895 -0.9587 3.7207

JOB |

Energies

Energy Value Units
SCF Done: -1915.92120221 Eh
Zero-point correction 0.152875 Eh
Thermal correction to Energy 0.167079 Eh
Thermal correction to Enthalpy 0.168023 Eh
Thermal correction to Gibbs Free Energy 0.110121 Eh
Sum of electronic and zero-point Energies -1915.768327 Eh
Sum of electronic and thermal Energies -1915.754123 Eh
Sum of electronic and thermal Enthalpies -1915.753179 Eh
Sum of electronic and thermal Free Energies -1915.811081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -1.5281 -0.1105 1.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5328 -107.9388 -115.0199 -8.0658 -0.5380 -4.0900

Report data Creative Commons License
This HTML file Creative Commons License