GENERAL INFO

Title: /vacuum/complexes omeznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 N 1 O 1 Zn 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -398.613185331 Eh
Zero-point correction 0.081182 Eh
Thermal correction to Energy 0.088266 Eh
Thermal correction to Enthalpy 0.089210 Eh
Thermal correction to Gibbs Free Energy 0.048736 Eh
Sum of electronic and zero-point Energies -398.532004 Eh
Sum of electronic and thermal Energies -398.524919 Eh
Sum of electronic and thermal Enthalpies -398.523975 Eh
Sum of electronic and thermal Free Energies -398.564450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7609 1.9467 -0.0001 8.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1680 -28.5756 -28.1784 -1.4499 0.0001 0.0000

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