GENERAL INFO

Title: 24__ph_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477586
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H14BN3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -769.050643129 Eh

Energy Value Units
HF -769.0506431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 4.0436 3.2020 5.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8990 -85.7848 -107.8528 8.8562 13.4785 3.5609

JOB |

Energies

Energy Value Units
SCF Done: -769.050643129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 4.0436 3.2020 5.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8990 -85.7848 -107.8528 8.8562 13.4785 3.5609

JOB |

Energies

Energy Value Units
SCF Done: -769.050643129 Eh
Zero-point correction 0.265337 Eh
Thermal correction to Energy 0.281245 Eh
Thermal correction to Enthalpy 0.282189 Eh
Thermal correction to Gibbs Free Energy 0.219491 Eh
Sum of electronic and zero-point Energies -768.785306 Eh
Sum of electronic and thermal Energies -768.769398 Eh
Sum of electronic and thermal Enthalpies -768.768454 Eh
Sum of electronic and thermal Free Energies -768.831152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 4.0436 3.2020 5.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8990 -85.7848 -107.8528 8.8562 13.4785 3.5609

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