GENERAL INFO

Title: /vacuum/complexes nhczrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15961
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): B3LYP - 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: -618.692532268 Eh
Zero-point correction 0.199560 Eh
Thermal correction to Energy 0.216996 Eh
Thermal correction to Enthalpy 0.217941 Eh
Thermal correction to Gibbs Free Energy 0.147682 Eh
Sum of electronic and zero-point Energies -618.492972 Eh
Sum of electronic and thermal Energies -618.475536 Eh
Sum of electronic and thermal Enthalpies -618.474592 Eh
Sum of electronic and thermal Free Energies -618.544850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6842 -0.2609 0.0023 4.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7380 -61.7830 -76.9445 -1.2635 0.0233 -0.0548

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