GENERAL INFO

Title: /vacuum/ligands pcl3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 P 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1721.99382889 Eh
Zero-point correction 0.004590 Eh
Thermal correction to Energy 0.009848 Eh
Thermal correction to Enthalpy 0.010792 Eh
Thermal correction to Gibbs Free Energy -0.025961 Eh
Sum of electronic and zero-point Energies -1721.989239 Eh
Sum of electronic and thermal Energies -1721.983981 Eh
Sum of electronic and thermal Enthalpies -1721.983036 Eh
Sum of electronic and thermal Free Energies -1722.019790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0174 1.0485 1.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3338 -52.3637 -50.7481 0.0000 0.0000 -0.0001

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