GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32456
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -287.402536250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1514 1.3447 0.9720 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4475 -42.4708 -41.5262 4.8674 3.1869 -1.1711

JOB |

Energies

Energy Value Units
SCF Done: -287.402536250 Eh
Zero-point correction 0.112551 Eh
Thermal correction to Energy 0.122062 Eh
Thermal correction to Enthalpy 0.123006 Eh
Thermal correction to Gibbs Free Energy 0.073959 Eh
Sum of electronic and zero-point Energies -287.289985 Eh
Sum of electronic and thermal Energies -287.280475 Eh
Sum of electronic and thermal Enthalpies -287.279530 Eh
Sum of electronic and thermal Free Energies -287.328577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1514 1.3447 0.9720 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4475 -42.4708 -41.5262 4.8674 3.1869 -1.1711

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