GENERAL INFO

Title: /vacuum/complexes bpinzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 3 O 2 Zn 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1861.92879783 Eh
Zero-point correction 0.070578 Eh
Thermal correction to Energy 0.082263 Eh
Thermal correction to Enthalpy 0.083207 Eh
Thermal correction to Gibbs Free Energy 0.028886 Eh
Sum of electronic and zero-point Energies -1861.858220 Eh
Sum of electronic and thermal Energies -1861.846535 Eh
Sum of electronic and thermal Enthalpies -1861.845591 Eh
Sum of electronic and thermal Free Energies -1861.899912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1015 0.1056 -0.5978 12.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4106 -124.0668 -119.2343 -0.2311 1.1390 -0.4577

Report data Creative Commons License
This HTML file Creative Commons License