GENERAL INFO

Title: /vacuum/complexes nme3zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 18 N 1 O 3 Zr 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -566.971289117 Eh
Zero-point correction 0.249529 Eh
Thermal correction to Energy 0.268517 Eh
Thermal correction to Enthalpy 0.269461 Eh
Thermal correction to Gibbs Free Energy 0.195926 Eh
Sum of electronic and zero-point Energies -566.721760 Eh
Sum of electronic and thermal Energies -566.702772 Eh
Sum of electronic and thermal Enthalpies -566.701828 Eh
Sum of electronic and thermal Free Energies -566.775364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7252 -0.0149 -0.0028 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1927 -67.5625 -67.5785 0.0207 0.0044 -0.0042

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