GENERAL INFO

Title: 24__ph_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477698
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H15BN3
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: -769.470251993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2143 3.7530 3.9985 15.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4056 -62.7409 -88.9200 1.3886 25.9423 3.4899

JOB |

Energies

Energy Value Units
SCF Done: -769.470251993 Eh
Zero-point correction 0.279681 Eh
Thermal correction to Energy 0.295615 Eh
Thermal correction to Enthalpy 0.296559 Eh
Thermal correction to Gibbs Free Energy 0.233991 Eh
Sum of electronic and zero-point Energies -769.190571 Eh
Sum of electronic and thermal Energies -769.174637 Eh
Sum of electronic and thermal Enthalpies -769.173693 Eh
Sum of electronic and thermal Free Energies -769.236261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2143 3.7530 3.9985 15.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4056 -62.7409 -88.9200 1.3886 25.9423 3.4899

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