GENERAL INFO

Title: 24__ph_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478032
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H16BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -770.018195807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 5.4911 -0.8803 5.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8305 -94.2564 -108.0943 12.0524 -3.9446 2.3827

JOB |

Energies

Energy Value Units
SCF Done: -770.017274561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 6.2692 -1.3488 6.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5410 -95.0841 -109.8710 14.8884 -5.2864 3.3928

JOB |

Energies

Energy Value Units
SCF Done: -770.017274561 Eh
Zero-point correction 0.282021 Eh
Thermal correction to Energy 0.298011 Eh
Thermal correction to Enthalpy 0.298956 Eh
Thermal correction to Gibbs Free Energy 0.235514 Eh
Sum of electronic and zero-point Energies -769.735253 Eh
Sum of electronic and thermal Energies -769.719263 Eh
Sum of electronic and thermal Enthalpies -769.718319 Eh
Sum of electronic and thermal Free Energies -769.781760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 6.2692 -1.3488 6.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5409 -95.0841 -109.8710 14.8884 -5.2864 3.3928

JOB |

Energies

Energy Value Units
SCF Done: -770.189007436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 6.2283 -1.2766 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0867 -96.9658 -112.6757 15.2448 -5.1218 4.3726

JOB |

Energies

Energy Value Units
SCF Done: -770.189007436 Eh
Zero-point correction 0.280280 Eh
Thermal correction to Energy 0.296384 Eh
Thermal correction to Enthalpy 0.297328 Eh
Thermal correction to Gibbs Free Energy 0.233003 Eh
Sum of electronic and zero-point Energies -769.908727 Eh
Sum of electronic and thermal Energies -769.892624 Eh
Sum of electronic and thermal Enthalpies -769.891680 Eh
Sum of electronic and thermal Free Energies -769.956005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 6.2283 -1.2766 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0867 -96.9658 -112.6757 15.2448 -5.1218 4.3726

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