GENERAL INFO

Title: /vacuum/complexes imidazolzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 N 2 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: -618.719630136 Eh
Zero-point correction 0.198915 Eh
Thermal correction to Energy 0.216393 Eh
Thermal correction to Enthalpy 0.217337 Eh
Thermal correction to Gibbs Free Energy 0.145626 Eh
Sum of electronic and zero-point Energies -618.520715 Eh
Sum of electronic and thermal Energies -618.503237 Eh
Sum of electronic and thermal Enthalpies -618.502293 Eh
Sum of electronic and thermal Free Energies -618.574004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4207 1.0007 0.0007 5.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7912 -65.3856 -76.6441 4.0226 -0.0129 -0.0300

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