GENERAL INFO

Title: /vacuum/complexes ch3-zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 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: -1647.83467045 Eh
Zero-point correction 0.036672 Eh
Thermal correction to Energy 0.046286 Eh
Thermal correction to Enthalpy 0.047230 Eh
Thermal correction to Gibbs Free Energy -0.001105 Eh
Sum of electronic and zero-point Energies -1647.797999 Eh
Sum of electronic and thermal Energies -1647.788385 Eh
Sum of electronic and thermal Enthalpies -1647.787441 Eh
Sum of electronic and thermal Free Energies -1647.835775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.0013 2.1996 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4578 -98.4239 -86.6800 -0.0017 0.0010 -0.0005

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