GENERAL INFO

Title: /vacuum/complexes nh3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cr 1 N 1 O 3
Calculation type: Single point TS
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: -369.295451965 Eh
Zero-point correction 0.050017 Eh
Thermal correction to Energy 0.056373 Eh
Thermal correction to Enthalpy 0.057317 Eh
Thermal correction to Gibbs Free Energy 0.019709 Eh
Sum of electronic and zero-point Energies -369.245435 Eh
Sum of electronic and thermal Energies -369.239079 Eh
Sum of electronic and thermal Enthalpies -369.238135 Eh
Sum of electronic and thermal Free Energies -369.275743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3109 0.0003 -0.0023 7.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1584 -42.8753 -42.8720 -0.0006 0.0063 0.0001

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