GENERAL INFO

Title: /vacuum/complexes nh3crh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -525.240248159 Eh
Zero-point correction 0.162242 Eh
Thermal correction to Energy 0.177730 Eh
Thermal correction to Enthalpy 0.178674 Eh
Thermal correction to Gibbs Free Energy 0.121343 Eh
Sum of electronic and zero-point Energies -525.078006 Eh
Sum of electronic and thermal Energies -525.062518 Eh
Sum of electronic and thermal Enthalpies -525.061574 Eh
Sum of electronic and thermal Free Energies -525.118905 Eh

Spin

S^2

S**2 before annihilation = 2.0032

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 0.0791 0.3912 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6788 -15.4174 -17.1542 -1.3490 -0.3112 -0.7273

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