GENERAL INFO

Title: /vacuum/complexes brcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Br 1 Cu 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: -303.768578687 Eh
Zero-point correction 0.008361 Eh
Thermal correction to Energy 0.013864 Eh
Thermal correction to Enthalpy 0.014808 Eh
Thermal correction to Gibbs Free Energy -0.020267 Eh
Sum of electronic and zero-point Energies -303.760218 Eh
Sum of electronic and thermal Energies -303.754715 Eh
Sum of electronic and thermal Enthalpies -303.753771 Eh
Sum of electronic and thermal Free Energies -303.788845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.6813 4.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6711 -43.6711 -86.5136 0.0000 0.0000 0.0000

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