GENERAL INFO

Title: 39__bicyclo_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H20BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -620.081277322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4460 -0.9238 -0.3331 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4896 -93.6457 -96.2784 -11.1998 4.2696 0.4725

JOB |

Energies

Energy Value Units
SCF Done: -620.081277323 Eh
Zero-point correction 0.307124 Eh
Thermal correction to Energy 0.320436 Eh
Thermal correction to Enthalpy 0.321380 Eh
Thermal correction to Gibbs Free Energy 0.266764 Eh
Sum of electronic and zero-point Energies -619.774153 Eh
Sum of electronic and thermal Energies -619.760842 Eh
Sum of electronic and thermal Enthalpies -619.759897 Eh
Sum of electronic and thermal Free Energies -619.814513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4460 -0.9238 -0.3331 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4896 -93.6457 -96.2784 -11.1998 4.2696 0.4725

JOB |

Energies

Energy Value Units
SCF Done: -620.081249008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2867 -0.9816 -0.2997 6.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6865 -93.5286 -96.1850 -10.9244 4.1193 0.4344

JOB |

Energies

Energy Value Units
SCF Done: -620.081249008 Eh
Zero-point correction 0.307164 Eh
Thermal correction to Energy 0.320484 Eh
Thermal correction to Enthalpy 0.321428 Eh
Thermal correction to Gibbs Free Energy 0.266797 Eh
Sum of electronic and zero-point Energies -619.774085 Eh
Sum of electronic and thermal Energies -619.760765 Eh
Sum of electronic and thermal Enthalpies -619.759821 Eh
Sum of electronic and thermal Free Energies -619.814452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2867 -0.9816 -0.2997 6.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6865 -93.5285 -96.1850 -10.9244 4.1193 0.4344

JOB |

Energies

Energy Value Units
SCF Done: -620.213975981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2774 -0.9892 -0.2962 6.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1615 -95.3791 -97.9131 -11.4538 4.2733 0.5365

JOB |

Energies

Energy Value Units
SCF Done: -620.213975981 Eh
Zero-point correction 0.305272 Eh
Thermal correction to Energy 0.318638 Eh
Thermal correction to Enthalpy 0.319582 Eh
Thermal correction to Gibbs Free Energy 0.264900 Eh
Sum of electronic and zero-point Energies -619.908704 Eh
Sum of electronic and thermal Energies -619.895338 Eh
Sum of electronic and thermal Enthalpies -619.894394 Eh
Sum of electronic and thermal Free Energies -619.949076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2774 -0.9892 -0.2962 6.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1615 -95.3791 -97.9131 -11.4538 4.2733 0.5365

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