GENERAL INFO

Title: 35__4meborinane_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477490
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H22BN3
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: -659.454174531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 2.2365 -0.0949 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8987 -100.1546 -97.3809 6.7335 7.1621 -2.3603

JOB |

Energies

Energy Value Units
SCF Done: -659.454174530 Eh
Zero-point correction 0.338319 Eh
Thermal correction to Energy 0.355208 Eh
Thermal correction to Enthalpy 0.356152 Eh
Thermal correction to Gibbs Free Energy 0.294354 Eh
Sum of electronic and zero-point Energies -659.115855 Eh
Sum of electronic and thermal Energies -659.098967 Eh
Sum of electronic and thermal Enthalpies -659.098022 Eh
Sum of electronic and thermal Free Energies -659.159821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 2.2365 -0.0949 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8987 -100.1546 -97.3809 6.7335 7.1621 -2.3603

JOB |

Energies

Energy Value Units
SCF Done: -659.595084921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7282 2.1719 0.2345 5.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5041 -101.9808 -99.1461 6.5425 8.8955 -2.4369

JOB |

Energies

Energy Value Units
SCF Done: -659.595084921 Eh
Zero-point correction 0.336034 Eh
Thermal correction to Energy 0.352965 Eh
Thermal correction to Enthalpy 0.353909 Eh
Thermal correction to Gibbs Free Energy 0.292239 Eh
Sum of electronic and zero-point Energies -659.259051 Eh
Sum of electronic and thermal Energies -659.242120 Eh
Sum of electronic and thermal Enthalpies -659.241176 Eh
Sum of electronic and thermal Free Energies -659.302846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7282 2.1719 0.2345 5.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5041 -101.9808 -99.1461 6.5425 8.8955 -2.4369

JOB |

Energies

Energy Value Units
SCF Done: -659.595084921 Eh

Energy Value Units
HF -659.5950849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7282 2.1719 0.2345 5.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5041 -101.9808 -99.1461 6.5425 8.8955 -2.4369

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