GENERAL INFO

Title: 000144749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -970.920958721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 1.7361 0.3424 1.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4847 -98.1544 -93.2715 11.1582 1.7137 -1.0721

JOB |

Energies

Energy Value Units
SCF Done: -970.920938369 Eh
Zero-point correction 0.147558 Eh
Thermal correction to Energy 0.159959 Eh
Thermal correction to Enthalpy 0.160903 Eh
Thermal correction to Gibbs Free Energy 0.106744 Eh
Sum of electronic and zero-point Energies -970.773381 Eh
Sum of electronic and thermal Energies -970.760979 Eh
Sum of electronic and thermal Enthalpies -970.760035 Eh
Sum of electronic and thermal Free Energies -970.814194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9010 -1.5249 0.0149 1.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5776 -81.5535 -93.0612 16.0954 -0.0752 0.0314

Report data Creative Commons License
This HTML file Creative Commons License