GENERAL INFO

Title: /NMR_IR/IR/BP86/TBD_CO2/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8520
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 8 H 13 N 3 O 2
Calculation type: Single point Structure
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -627.455792855 Eh
Zero-point correction 0.215546 Eh
Thermal correction to Energy 0.223202 Eh
Thermal correction to Enthalpy 0.224146 Eh
Thermal correction to Gibbs Free Energy 0.182148 Eh
Sum of electronic and zero-point Energies -627.240247 Eh
Sum of electronic and thermal Energies -627.232591 Eh
Sum of electronic and thermal Enthalpies -627.231647 Eh
Sum of electronic and thermal Free Energies -627.273644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4625 -8.3748 7.2402 14.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6401 -153.5264 32.3912 26.2902 80.2964 -17.1986

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