GENERAL INFO

Title: /vacuum/complexes pcl3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cl 3 O 5 P 1 Y 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2141.61524205 Eh
Zero-point correction 0.129863 Eh
Thermal correction to Energy 0.151096 Eh
Thermal correction to Enthalpy 0.152041 Eh
Thermal correction to Gibbs Free Energy 0.076153 Eh
Sum of electronic and zero-point Energies -2141.485379 Eh
Sum of electronic and thermal Energies -2141.464146 Eh
Sum of electronic and thermal Enthalpies -2141.463202 Eh
Sum of electronic and thermal Free Energies -2141.539089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7872 0.4766 -0.0103 16.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4522 -47.3868 -46.4654 -0.4044 0.0542 0.0502

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