GENERAL INFO

Title: 000074375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 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: -843.760761948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2418 -1.1655 0.1638 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3139 -61.6854 -67.2473 -3.2423 0.2485 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -843.760757560 Eh
Zero-point correction 0.125827 Eh
Thermal correction to Energy 0.135273 Eh
Thermal correction to Enthalpy 0.136217 Eh
Thermal correction to Gibbs Free Energy 0.089543 Eh
Sum of electronic and zero-point Energies -843.634930 Eh
Sum of electronic and thermal Energies -843.625485 Eh
Sum of electronic and thermal Enthalpies -843.624540 Eh
Sum of electronic and thermal Free Energies -843.671214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0756 1.7609 0.0016 5.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7521 -62.5933 -67.2422 -3.4870 0.0109 -0.0237

Report data Creative Commons License
This HTML file Creative Commons License