GENERAL INFO

Title: /vacuum/complexes nh2crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 Cr 1 N 1 O 5
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -524.953487740 Eh
Zero-point correction 0.150211 Eh
Thermal correction to Energy 0.165710 Eh
Thermal correction to Enthalpy 0.166654 Eh
Thermal correction to Gibbs Free Energy 0.109856 Eh
Sum of electronic and zero-point Energies -524.803276 Eh
Sum of electronic and thermal Energies -524.787778 Eh
Sum of electronic and thermal Enthalpies -524.786834 Eh
Sum of electronic and thermal Free Energies -524.843631 Eh

Spin

S^2

S**2 before annihilation = 2.0456

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0451 1.7095 -0.0273 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4618 -35.4899 -28.8188 -4.3760 -0.5649 4.0799

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