GENERAL INFO

Title: 26__tbu_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477817
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H23BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -622.025039482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7311 5.3233 -6.2441 19.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1912 -94.5557 -124.3491 15.8609 -27.0620 5.1464

JOB |

Energies

Energy Value Units
SCF Done: -622.169910524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4904 5.6576 -6.0290 19.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6726 -97.1208 -127.7767 16.6416 -26.5895 5.2795

JOB |

Energies

Energy Value Units
SCF Done: -622.169910524 Eh
Zero-point correction 0.334618 Eh
Thermal correction to Energy 0.351796 Eh
Thermal correction to Enthalpy 0.352740 Eh
Thermal correction to Gibbs Free Energy 0.291751 Eh
Sum of electronic and zero-point Energies -621.835292 Eh
Sum of electronic and thermal Energies -621.818115 Eh
Sum of electronic and thermal Enthalpies -621.817171 Eh
Sum of electronic and thermal Free Energies -621.878160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4904 5.6576 -6.0290 19.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6726 -97.1208 -127.7767 16.6416 -26.5895 5.2795

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