GENERAL INFO

Title: 000065409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 N 1 O 4 P 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: -1477.80473207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7039 4.9958 0.8565 6.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1134 -97.8229 -112.8539 -7.3090 4.3774 -1.4675

JOB |

Energies

Energy Value Units
SCF Done: -1477.80474666 Eh
Zero-point correction 0.133010 Eh
Thermal correction to Energy 0.149256 Eh
Thermal correction to Enthalpy 0.150200 Eh
Thermal correction to Gibbs Free Energy 0.086886 Eh
Sum of electronic and zero-point Energies -1477.671736 Eh
Sum of electronic and thermal Energies -1477.655491 Eh
Sum of electronic and thermal Enthalpies -1477.654546 Eh
Sum of electronic and thermal Free Energies -1477.717861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3617 5.5728 1.6626 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9762 -90.4057 -113.1099 2.7137 3.8023 0.7626

Report data Creative Commons License
This HTML file Creative Commons License