GENERAL INFO

Title: /vacuum/complexes nme3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cr 1 N 1 O 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -487.235690877 Eh
Zero-point correction 0.135441 Eh
Thermal correction to Energy 0.145247 Eh
Thermal correction to Enthalpy 0.146191 Eh
Thermal correction to Gibbs Free Energy 0.100846 Eh
Sum of electronic and zero-point Energies -487.100250 Eh
Sum of electronic and thermal Energies -487.090444 Eh
Sum of electronic and thermal Enthalpies -487.089500 Eh
Sum of electronic and thermal Free Energies -487.134845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5354 -0.0009 0.0001 7.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2425 -60.5509 -60.5505 0.0051 0.0052 0.0018

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