GENERAL INFO

Title: /vacuum/complexes brcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Br 1 Cu 1 N 3
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -380.312474719 Eh
Zero-point correction 0.118978 Eh
Thermal correction to Energy 0.129688 Eh
Thermal correction to Enthalpy 0.130632 Eh
Thermal correction to Gibbs Free Energy 0.080690 Eh
Sum of electronic and zero-point Energies -380.193497 Eh
Sum of electronic and thermal Energies -380.182787 Eh
Sum of electronic and thermal Enthalpies -380.181842 Eh
Sum of electronic and thermal Free Energies -380.231785 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7039 -0.0008 0.7942 10.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0072 -21.5463 -42.5563 -0.0128 -2.5965 -0.0012

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