GENERAL INFO

Title: 26__tbu_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478041
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H24BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -622.496655432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6634 0.2983 -0.3844 5.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2868 -102.1351 -101.2208 -8.9565 3.3545 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -622.495866419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2277 0.8018 -0.5989 6.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9467 -103.5060 -101.9697 -10.7747 4.1233 1.1957

JOB |

Energies

Energy Value Units
SCF Done: -622.495866419 Eh
Zero-point correction 0.344849 Eh
Thermal correction to Energy 0.362185 Eh
Thermal correction to Enthalpy 0.363129 Eh
Thermal correction to Gibbs Free Energy 0.301096 Eh
Sum of electronic and zero-point Energies -622.151018 Eh
Sum of electronic and thermal Energies -622.133682 Eh
Sum of electronic and thermal Enthalpies -622.132738 Eh
Sum of electronic and thermal Free Energies -622.194771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2277 0.8018 -0.5989 6.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9467 -103.5060 -101.9697 -10.7747 4.1233 1.1957

JOB |

Energies

Energy Value Units
SCF Done: -622.630719355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1841 0.7378 -0.5658 6.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3325 -105.7685 -104.0537 -10.8367 4.1369 1.2482

JOB |

Energies

Energy Value Units
SCF Done: -622.630719355 Eh
Zero-point correction 0.342355 Eh
Thermal correction to Energy 0.359768 Eh
Thermal correction to Enthalpy 0.360712 Eh
Thermal correction to Gibbs Free Energy 0.298319 Eh
Sum of electronic and zero-point Energies -622.288364 Eh
Sum of electronic and thermal Energies -622.270951 Eh
Sum of electronic and thermal Enthalpies -622.270007 Eh
Sum of electronic and thermal Free Energies -622.332400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1841 0.7378 -0.5658 6.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3325 -105.7684 -104.0537 -10.8367 4.1369 1.2482

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