GENERAL INFO

Title: /vacuum/complexes fenilclagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 8 Cl 1 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: -1064.48885687 Eh
Zero-point correction 0.153633 Eh
Thermal correction to Energy 0.166180 Eh
Thermal correction to Enthalpy 0.167125 Eh
Thermal correction to Gibbs Free Energy 0.109427 Eh
Sum of electronic and zero-point Energies -1064.335224 Eh
Sum of electronic and thermal Energies -1064.322677 Eh
Sum of electronic and thermal Enthalpies -1064.321732 Eh
Sum of electronic and thermal Free Energies -1064.379430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0194 0.0000 0.0017 13.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0827 -82.0221 -104.1628 -0.0001 0.0057 0.0070

Report data Creative Commons License
This HTML file Creative Commons License