GENERAL INFO

Title: /vacuum/complexes chch2agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 7 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -451.223410247 Eh
Zero-point correction 0.114567 Eh
Thermal correction to Energy 0.123689 Eh
Thermal correction to Enthalpy 0.124634 Eh
Thermal correction to Gibbs Free Energy 0.077334 Eh
Sum of electronic and zero-point Energies -451.108843 Eh
Sum of electronic and thermal Energies -451.099721 Eh
Sum of electronic and thermal Enthalpies -451.098777 Eh
Sum of electronic and thermal Free Energies -451.146076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6924 0.2659 0.0358 9.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4363 -50.9677 -68.2959 0.5877 0.3657 -0.2819

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