GENERAL INFO

Title: /vacuum/complexes pcl3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 N 2 P 1 Ag 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: -2095.05326637 Eh
Zero-point correction 0.080392 Eh
Thermal correction to Energy 0.092783 Eh
Thermal correction to Enthalpy 0.093727 Eh
Thermal correction to Gibbs Free Energy 0.035226 Eh
Sum of electronic and zero-point Energies -2094.972875 Eh
Sum of electronic and thermal Energies -2094.960484 Eh
Sum of electronic and thermal Enthalpies -2094.959540 Eh
Sum of electronic and thermal Free Energies -2095.018040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7118 -0.0142 0.0079 7.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7568 -80.5563 -96.4188 -0.0214 -0.0376 -0.0058

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