GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3nhcho_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32794
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -209.279973831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9843 3.6863 -0.0053 5.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0486 -22.4859 -25.4205 -3.3037 -0.0028 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -209.279973831 Eh
Zero-point correction 0.074135 Eh
Thermal correction to Energy 0.079069 Eh
Thermal correction to Enthalpy 0.080013 Eh
Thermal correction to Gibbs Free Energy 0.046740 Eh
Sum of electronic and zero-point Energies -209.205839 Eh
Sum of electronic and thermal Energies -209.200905 Eh
Sum of electronic and thermal Enthalpies -209.199961 Eh
Sum of electronic and thermal Free Energies -209.233234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9843 3.6863 -0.0053 5.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0486 -22.4859 -25.4205 -3.3037 -0.0028 -0.0084

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