GENERAL INFO

Title: /vacuum/complexes nh2zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -448.638992910 Eh
Zero-point correction 0.148119 Eh
Thermal correction to Energy 0.163347 Eh
Thermal correction to Enthalpy 0.164291 Eh
Thermal correction to Gibbs Free Energy 0.101635 Eh
Sum of electronic and zero-point Energies -448.490873 Eh
Sum of electronic and thermal Energies -448.475646 Eh
Sum of electronic and thermal Enthalpies -448.474702 Eh
Sum of electronic and thermal Free Energies -448.537358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0380 -0.4217 0.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4269 -64.1718 -63.6538 0.0039 -0.0014 1.7367

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