GENERAL INFO

Title: /pKb AzetidineH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C3H8N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -173.510736577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1857 2.4735 -3.0767 5.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6265 -18.3485 -16.5880 1.5717 -1.9061 -0.9764

JOB |

Energies

Energy Value Units
SCF Done: -173.510736577 Eh
Zero-point correction 0.115848 Eh
Thermal correction to Energy 0.120019 Eh
Thermal correction to Enthalpy 0.120963 Eh
Thermal correction to Gibbs Free Energy 0.089342 Eh
Sum of electronic and zero-point Energies -173.394889 Eh
Sum of electronic and thermal Energies -173.390718 Eh
Sum of electronic and thermal Enthalpies -173.389773 Eh
Sum of electronic and thermal Free Energies -173.421394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1857 2.4735 -3.0767 5.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6265 -18.3485 -16.5880 1.5717 -1.9061 -0.9764

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