GENERAL INFO

Title: /vacuum/complexes cncro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -405.671466415 Eh
Zero-point correction 0.017972 Eh
Thermal correction to Energy 0.024227 Eh
Thermal correction to Enthalpy 0.025172 Eh
Thermal correction to Gibbs Free Energy -0.012705 Eh
Sum of electronic and zero-point Energies -405.653495 Eh
Sum of electronic and thermal Energies -405.647239 Eh
Sum of electronic and thermal Enthalpies -405.646295 Eh
Sum of electronic and thermal Free Energies -405.684171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9303 0.0001 -0.0002 1.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1526 -51.6744 -51.6678 0.0000 -0.0012 0.0000

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