GENERAL INFO

Title: amide-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486400
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH2NO
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -169.260280783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5972 -0.2235 -0.0000 0.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8324 -19.2727 -19.6075 -2.1056 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -169.260280783 Eh
Zero-point correction 0.032380 Eh
Thermal correction to Energy 0.035476 Eh
Thermal correction to Enthalpy 0.036420 Eh
Thermal correction to Gibbs Free Energy 0.008420 Eh
Sum of electronic and zero-point Energies -169.227901 Eh
Sum of electronic and thermal Energies -169.224805 Eh
Sum of electronic and thermal Enthalpies -169.223861 Eh
Sum of electronic and thermal Free Energies -169.251861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5972 -0.2235 -0.0000 0.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8324 -19.2727 -19.6075 -2.1056 -0.0003 -0.0001

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