GENERAL INFO

Title: /NMR_IR/IR/BP86/TBDH_HCO3/Opt_Freq Opt_Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8522
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 8 H 15 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -704.104642814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 -2.6495 -12.5482 12.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6279 -107.1163 -212.0126 -7.9110 -14.0502 -100.3787

JOB |

Energies

Energy Value Units
SCF Done: -704.104642814 Eh
Zero-point correction 0.238704 Eh
Thermal correction to Energy 0.252499 Eh
Thermal correction to Enthalpy 0.253443 Eh
Thermal correction to Gibbs Free Energy 0.197542 Eh
Sum of electronic and zero-point Energies -703.865939 Eh
Sum of electronic and thermal Energies -703.852144 Eh
Sum of electronic and thermal Enthalpies -703.851200 Eh
Sum of electronic and thermal Free Energies -703.907101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 -2.6495 -12.5482 12.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6279 -107.1162 -212.0126 -7.9110 -14.0502 -100.3787

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