GENERAL INFO

Title: /vacuum/complexes ch3-conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -468.131863882 Eh
Zero-point correction 0.238033 Eh
Thermal correction to Energy 0.252689 Eh
Thermal correction to Enthalpy 0.253633 Eh
Thermal correction to Gibbs Free Energy 0.198864 Eh
Sum of electronic and zero-point Energies -467.893831 Eh
Sum of electronic and thermal Energies -467.879175 Eh
Sum of electronic and thermal Enthalpies -467.878230 Eh
Sum of electronic and thermal Free Energies -467.933000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1611 -1.2318 -0.8171 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5056 -22.4123 -21.8264 -3.8638 -2.6989 -1.0537

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