GENERAL INFO

Title: /vacuum/complexes pme3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 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: -834.207659417 Eh
Zero-point correction 0.189424 Eh
Thermal correction to Energy 0.203247 Eh
Thermal correction to Enthalpy 0.204191 Eh
Thermal correction to Gibbs Free Energy 0.144790 Eh
Sum of electronic and zero-point Energies -834.018236 Eh
Sum of electronic and thermal Energies -834.004413 Eh
Sum of electronic and thermal Enthalpies -834.003469 Eh
Sum of electronic and thermal Free Energies -834.062869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8412 0.0017 0.0083 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1070 -63.9127 -79.4672 0.0014 -0.0206 -0.0001

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