GENERAL INFO

Title: /vacuum/complexes braucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Br 1 Au 1 N 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -242.190406460 Eh
Zero-point correction 0.008511 Eh
Thermal correction to Energy 0.013970 Eh
Thermal correction to Enthalpy 0.014914 Eh
Thermal correction to Gibbs Free Energy -0.021206 Eh
Sum of electronic and zero-point Energies -242.181895 Eh
Sum of electronic and thermal Energies -242.176436 Eh
Sum of electronic and thermal Enthalpies -242.175492 Eh
Sum of electronic and thermal Free Energies -242.211613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.3890 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2346 -54.2346 -95.7093 0.0000 0.0000 0.0000

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