GENERAL INFO

Title: Int-XIII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59217
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H18HeNO8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1441.77121706 Eh

Spin

S^2

S**2 before annihilation = 0.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1882 3.0618 4.3740 18.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2584 -107.3333 -127.3924 8.3216 1.6152 6.6404

JOB |

Energies

Energy Value Units
SCF Done: -1441.77121707 Eh
Zero-point correction 0.275475 Eh
Thermal correction to Energy 0.297777 Eh
Thermal correction to Enthalpy 0.298722 Eh
Thermal correction to Gibbs Free Energy 0.223672 Eh
Sum of electronic and zero-point Energies -1441.495742 Eh
Sum of electronic and thermal Energies -1441.473440 Eh
Sum of electronic and thermal Enthalpies -1441.472496 Eh
Sum of electronic and thermal Free Energies -1441.547545 Eh

Spin

S^2

S**2 before annihilation = 0.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1882 3.0618 4.3740 18.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2584 -107.3333 -127.3924 8.3216 1.6152 6.6404

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