GENERAL INFO

Title: /vacuum/complexes ph3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 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: -716.216323568 Eh
Zero-point correction 0.101792 Eh
Thermal correction to Energy 0.110876 Eh
Thermal correction to Enthalpy 0.111820 Eh
Thermal correction to Gibbs Free Energy 0.064558 Eh
Sum of electronic and zero-point Energies -716.114531 Eh
Sum of electronic and thermal Energies -716.105448 Eh
Sum of electronic and thermal Enthalpies -716.104503 Eh
Sum of electronic and thermal Free Energies -716.151765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3201 -0.0001 -0.0001 0.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5296 -46.7287 -62.5591 0.0038 -0.0002 -0.0001

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