GENERAL INFO

Title: adduct_CO2-TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C7H15NO5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -706.451442034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1399 1.2133 -1.4433 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
287.9499 -137.5112 36.7467 46.3919 -207.6160 -20.2739

JOB |

Energies

Energy Value Units
SCF Done: -706.451442034 Eh
Zero-point correction 0.237554 Eh
Thermal correction to Energy 0.253742 Eh
Thermal correction to Enthalpy 0.254686 Eh
Thermal correction to Gibbs Free Energy 0.190528 Eh
Sum of electronic and zero-point Energies -706.213888 Eh
Sum of electronic and thermal Energies -706.197700 Eh
Sum of electronic and thermal Enthalpies -706.196756 Eh
Sum of electronic and thermal Free Energies -706.260914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1399 1.2133 -1.4433 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
287.9502 -137.5112 36.7466 46.3919 -207.6159 -20.2739

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