GENERAL INFO

Title: 000224649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Br2NO
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: -427.134669819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9224 -1.6199 0.4201 5.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5605 -89.9852 -84.2268 6.1322 -0.3381 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -427.134660576 Eh
Zero-point correction 0.126001 Eh
Thermal correction to Energy 0.137697 Eh
Thermal correction to Enthalpy 0.138641 Eh
Thermal correction to Gibbs Free Energy 0.086359 Eh
Sum of electronic and zero-point Energies -427.008659 Eh
Sum of electronic and thermal Energies -426.996964 Eh
Sum of electronic and thermal Enthalpies -426.996020 Eh
Sum of electronic and thermal Free Energies -427.048302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5957 5.1385 0.5207 5.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3852 -58.9133 -84.3462 -1.6049 -1.2036 1.2226

Report data Creative Commons License
This HTML file Creative Commons License