GENERAL INFO

Title: /vacuum/complexes nh2rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 N 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -548.104749809 Eh
Zero-point correction 0.155056 Eh
Thermal correction to Energy 0.169155 Eh
Thermal correction to Enthalpy 0.170100 Eh
Thermal correction to Gibbs Free Energy 0.117010 Eh
Sum of electronic and zero-point Energies -547.949694 Eh
Sum of electronic and thermal Energies -547.935594 Eh
Sum of electronic and thermal Enthalpies -547.934650 Eh
Sum of electronic and thermal Free Energies -547.987740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 0.4249 0.5618 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9108 -24.3121 -23.7779 -1.5748 2.7418 2.5207

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