GENERAL INFO

Title: /vacuum/complexes imidazolrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 14 N 2 O 5 Rh 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -717.927640603 Eh
Zero-point correction 0.201276 Eh
Thermal correction to Energy 0.218562 Eh
Thermal correction to Enthalpy 0.219506 Eh
Thermal correction to Gibbs Free Energy 0.157832 Eh
Sum of electronic and zero-point Energies -717.726365 Eh
Sum of electronic and thermal Energies -717.709078 Eh
Sum of electronic and thermal Enthalpies -717.708134 Eh
Sum of electronic and thermal Free Energies -717.769808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0100 0.4988 0.0538 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
10.4313 -29.3199 -37.9652 2.5014 2.2443 0.6309

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