GENERAL INFO

Title: 39__bicyclo_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477716
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H19BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -619.610427041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9501 7.6610 -3.0627 17.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9236 -100.4697 -113.7887 27.9901 -17.4592 13.5108

JOB |

Energies

Energy Value Units
SCF Done: -619.610427041 Eh
Zero-point correction 0.299659 Eh
Thermal correction to Energy 0.312917 Eh
Thermal correction to Enthalpy 0.313861 Eh
Thermal correction to Gibbs Free Energy 0.259310 Eh
Sum of electronic and zero-point Energies -619.310768 Eh
Sum of electronic and thermal Energies -619.297510 Eh
Sum of electronic and thermal Enthalpies -619.296566 Eh
Sum of electronic and thermal Free Energies -619.351117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9501 7.6610 -3.0627 17.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9236 -100.4697 -113.7887 27.9901 -17.4592 13.5108

JOB |

Energies

Energy Value Units
SCF Done: -619.752883902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8284 7.8410 -2.6197 16.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9600 -102.4843 -116.9403 28.3789 -16.4796 13.9373

JOB |

Energies

Energy Value Units
SCF Done: -619.752883902 Eh
Zero-point correction 0.297428 Eh
Thermal correction to Energy 0.310750 Eh
Thermal correction to Enthalpy 0.311694 Eh
Thermal correction to Gibbs Free Energy 0.257191 Eh
Sum of electronic and zero-point Energies -619.455456 Eh
Sum of electronic and thermal Energies -619.442134 Eh
Sum of electronic and thermal Enthalpies -619.441190 Eh
Sum of electronic and thermal Free Energies -619.495693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8284 7.8410 -2.6197 16.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9600 -102.4843 -116.9403 28.3789 -16.4796 13.9373

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