GENERAL INFO

Title: /vacuum/complexes pcl3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 P 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1988.79540025 Eh
Zero-point correction 0.042129 Eh
Thermal correction to Energy 0.052122 Eh
Thermal correction to Enthalpy 0.053066 Eh
Thermal correction to Gibbs Free Energy 0.002166 Eh
Sum of electronic and zero-point Energies -1988.753271 Eh
Sum of electronic and thermal Energies -1988.743279 Eh
Sum of electronic and thermal Enthalpies -1988.742334 Eh
Sum of electronic and thermal Free Energies -1988.793234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4444 0.0008 0.0016 2.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9170 -62.7637 -62.7646 0.0017 0.0006 -0.0014

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