GENERAL INFO

Title: /vacuum/complexes nh3conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 18 Co 1 N 6
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.295536523 Eh
Zero-point correction 0.242811 Eh
Thermal correction to Energy 0.257114 Eh
Thermal correction to Enthalpy 0.258058 Eh
Thermal correction to Gibbs Free Energy 0.203982 Eh
Sum of electronic and zero-point Energies -484.052725 Eh
Sum of electronic and thermal Energies -484.038423 Eh
Sum of electronic and thermal Enthalpies -484.037479 Eh
Sum of electronic and thermal Free Energies -484.091554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0017 -0.0011 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7375 -10.8802 -10.9053 -0.0026 0.0006 0.0016

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