GENERAL INFO

Title: /Common_Structures Br_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228274
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: Br
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2574.02294397 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2574.022944 Eh
Sum of electronic and thermal Energies -2574.021528 Eh
Sum of electronic and thermal Enthalpies -2574.020584 Eh
Sum of electronic and thermal Free Energies -2574.039119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5108 -21.5108 -21.5108 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License