GENERAL INFO

Title: amideH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486366
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH3NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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

JOB |

Energies

Energy Value Units
SCF Done: -169.783708425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6785 0.8393 -0.0000 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1603 -15.0078 -18.2974 -1.1951 0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -169.783708425 Eh
Zero-point correction 0.045458 Eh
Thermal correction to Energy 0.049079 Eh
Thermal correction to Enthalpy 0.050023 Eh
Thermal correction to Gibbs Free Energy 0.021066 Eh
Sum of electronic and zero-point Energies -169.738250 Eh
Sum of electronic and thermal Energies -169.734630 Eh
Sum of electronic and thermal Enthalpies -169.733685 Eh
Sum of electronic and thermal Free Energies -169.762643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6785 0.8393 -0.0000 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1603 -15.0078 -18.2974 -1.1951 0.0007 -0.0000

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