GENERAL INFO

Title: /pKb Azetidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C3H7N
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -173.064056178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 -1.1431 0.5700 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5382 -26.9628 -25.6644 -1.7293 1.5736 2.4126

JOB |

Energies

Energy Value Units
SCF Done: -173.064056178 Eh
Zero-point correction 0.100431 Eh
Thermal correction to Energy 0.104426 Eh
Thermal correction to Enthalpy 0.105370 Eh
Thermal correction to Gibbs Free Energy 0.074409 Eh
Sum of electronic and zero-point Energies -172.963625 Eh
Sum of electronic and thermal Energies -172.959630 Eh
Sum of electronic and thermal Enthalpies -172.958686 Eh
Sum of electronic and thermal Free Energies -172.989648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 -1.1431 0.5700 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5382 -26.9628 -25.6644 -1.7293 1.5736 2.4126

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