GENERAL INFO

Title: /BDE PhAzetidine_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H10N
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -403.218758185 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -1.1139 1.7850 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8541 -58.7176 -77.1536 2.7789 -1.3373 11.9087

JOB |

Energies

Energy Value Units
SCF Done: -403.218758185 Eh
Zero-point correction 0.167850 Eh
Thermal correction to Energy 0.176124 Eh
Thermal correction to Enthalpy 0.177069 Eh
Thermal correction to Gibbs Free Energy 0.133100 Eh
Sum of electronic and zero-point Energies -403.050908 Eh
Sum of electronic and thermal Energies -403.042634 Eh
Sum of electronic and thermal Enthalpies -403.041690 Eh
Sum of electronic and thermal Free Energies -403.085658 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -1.1139 1.7850 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8541 -58.7176 -77.1536 2.7789 -1.3373 11.9087

Report data Creative Commons License
This HTML file Creative Commons License