GENERAL INFO

Title: 22__ipr_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H19BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -543.277920927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5831 4.6106 3.0584 13.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6065 -60.7626 -68.5489 -0.4322 8.5369 -0.5540

JOB |

Energies

Energy Value Units
SCF Done: -543.277920927 Eh
Zero-point correction 0.285948 Eh
Thermal correction to Energy 0.300668 Eh
Thermal correction to Enthalpy 0.301612 Eh
Thermal correction to Gibbs Free Energy 0.245351 Eh
Sum of electronic and zero-point Energies -542.991973 Eh
Sum of electronic and thermal Energies -542.977253 Eh
Sum of electronic and thermal Enthalpies -542.976309 Eh
Sum of electronic and thermal Free Energies -543.032570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5831 4.6106 3.0584 13.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6065 -60.7626 -68.5489 -0.4322 8.5369 -0.5540

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