GENERAL INFO

Title: 000260773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9Cl3O2
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: -2182.55522473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 2.1200 1.5766 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9184 -139.4083 -147.4706 -4.8453 -3.9515 1.3126

JOB |

Energies

Energy Value Units
SCF Done: -2182.55516913 Eh
Zero-point correction 0.208398 Eh
Thermal correction to Energy 0.227195 Eh
Thermal correction to Enthalpy 0.228140 Eh
Thermal correction to Gibbs Free Energy 0.157883 Eh
Sum of electronic and zero-point Energies -2182.346771 Eh
Sum of electronic and thermal Energies -2182.327974 Eh
Sum of electronic and thermal Enthalpies -2182.327030 Eh
Sum of electronic and thermal Free Energies -2182.397286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3413 2.4009 -1.0680 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5880 -137.6248 -147.6010 5.3910 -2.9178 0.1300

Report data Creative Commons License
This HTML file Creative Commons License