GENERAL INFO

Title: 000190463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 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: -931.666945524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 -0.1558 -0.0288 1.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2091 -88.3518 -86.9546 2.6604 0.8536 -0.3399

JOB |

Energies

Energy Value Units
SCF Done: -931.666917568 Eh
Zero-point correction 0.118754 Eh
Thermal correction to Energy 0.130010 Eh
Thermal correction to Enthalpy 0.130955 Eh
Thermal correction to Gibbs Free Energy 0.078805 Eh
Sum of electronic and zero-point Energies -931.548164 Eh
Sum of electronic and thermal Energies -931.536907 Eh
Sum of electronic and thermal Enthalpies -931.535963 Eh
Sum of electronic and thermal Free Energies -931.588113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7404 0.1256 -0.0050 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9302 -88.5616 -86.8741 -2.4741 0.0139 0.0211

Report data Creative Commons License
This HTML file Creative Commons License