GENERAL INFO

Title: 35__4meborinane_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477936
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H24BN3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -660.603035683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3543 -0.5119 -0.8627 6.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6242 -104.0909 -107.0273 -10.1152 2.8412 1.1419

JOB |

Energies

Energy Value Units
SCF Done: -660.603055074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3719 -0.5295 -0.8629 6.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7028 -104.0492 -107.0091 -10.0381 2.8479 1.1259

JOB |

Energies

Energy Value Units
SCF Done: -660.603055074 Eh
Zero-point correction 0.353736 Eh
Thermal correction to Energy 0.370534 Eh
Thermal correction to Enthalpy 0.371479 Eh
Thermal correction to Gibbs Free Energy 0.310409 Eh
Sum of electronic and zero-point Energies -660.249319 Eh
Sum of electronic and thermal Energies -660.232521 Eh
Sum of electronic and thermal Enthalpies -660.231577 Eh
Sum of electronic and thermal Free Energies -660.292646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3719 -0.5295 -0.8629 6.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7028 -104.0492 -107.0091 -10.0381 2.8479 1.1259

JOB |

Energies

Energy Value Units
SCF Done: -660.744610198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2723 -0.5946 -0.8401 6.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6805 -106.1971 -109.1985 -10.1204 2.6703 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -660.744610198 Eh
Zero-point correction 0.351299 Eh
Thermal correction to Energy 0.368156 Eh
Thermal correction to Enthalpy 0.369100 Eh
Thermal correction to Gibbs Free Energy 0.307812 Eh
Sum of electronic and zero-point Energies -660.393312 Eh
Sum of electronic and thermal Energies -660.376454 Eh
Sum of electronic and thermal Enthalpies -660.375510 Eh
Sum of electronic and thermal Free Energies -660.436798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2723 -0.5946 -0.8401 6.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6805 -106.1971 -109.1985 -10.1204 2.6703 1.1180

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