GENERAL INFO

Title: /vacuum/complexes chch2conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 18 Co 1 N 5
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -506.214905400 Eh
Zero-point correction 0.243578 Eh
Thermal correction to Energy 0.258795 Eh
Thermal correction to Enthalpy 0.259739 Eh
Thermal correction to Gibbs Free Energy 0.203642 Eh
Sum of electronic and zero-point Energies -505.971328 Eh
Sum of electronic and thermal Energies -505.956110 Eh
Sum of electronic and thermal Enthalpies -505.955166 Eh
Sum of electronic and thermal Free Energies -506.011263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6497 0.2106 -1.0268 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1124 -27.4408 -27.2063 0.5865 -3.0375 -0.1051

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