GENERAL INFO

Title: /vacuum/complexes clagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 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: -833.501861887 Eh
Zero-point correction 0.074903 Eh
Thermal correction to Energy 0.082354 Eh
Thermal correction to Enthalpy 0.083298 Eh
Thermal correction to Gibbs Free Energy 0.040303 Eh
Sum of electronic and zero-point Energies -833.426959 Eh
Sum of electronic and thermal Energies -833.419508 Eh
Sum of electronic and thermal Enthalpies -833.418564 Eh
Sum of electronic and thermal Free Energies -833.461559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4560 0.0000 -0.0010 12.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3174 -50.5599 -65.5736 0.0000 -0.0158 0.0001

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