GENERAL INFO

Title: adduct_HCOO-TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215537
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C7H16NO5
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: -1 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: -707.171825027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-414.3641 124.1184 196.5669 475.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-35837.2049 -3291.2671 -8136.6274 10700.4301 16958.1967 -5087.6179

JOB |

Energies

Energy Value Units
SCF Done: -707.171825027 Eh
Zero-point correction 0.248167 Eh
Thermal correction to Energy 0.263794 Eh
Thermal correction to Enthalpy 0.264738 Eh
Thermal correction to Gibbs Free Energy 0.203748 Eh
Sum of electronic and zero-point Energies -706.923658 Eh
Sum of electronic and thermal Energies -706.908031 Eh
Sum of electronic and thermal Enthalpies -706.907087 Eh
Sum of electronic and thermal Free Energies -706.968077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-414.3641 124.1184 196.5669 475.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-35837.2047 -3291.2671 -8136.6274 10700.4301 16958.1967 -5087.6180

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