GENERAL INFO

Title: 22__ipr_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H18BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
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: -542.743975582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0767 0.7678 0.0490 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1841 -75.4032 -79.9741 -10.1833 1.4024 -1.0414

JOB |

Energies

Energy Value Units
SCF Done: -542.743975582 Eh
Zero-point correction 0.271960 Eh
Thermal correction to Energy 0.287643 Eh
Thermal correction to Enthalpy 0.288587 Eh
Thermal correction to Gibbs Free Energy 0.227119 Eh
Sum of electronic and zero-point Energies -542.472016 Eh
Sum of electronic and thermal Energies -542.456333 Eh
Sum of electronic and thermal Enthalpies -542.455389 Eh
Sum of electronic and thermal Free Energies -542.516857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0767 0.7678 0.0490 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1842 -75.4032 -79.9741 -10.1833 1.4024 -1.0414

JOB |

Energies

Energy Value Units
SCF Done: -542.863365221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3011 0.6467 0.1707 5.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4048 -77.2835 -81.5632 -11.2823 1.9284 -1.0120

JOB |

Energies

Energy Value Units
SCF Done: -542.863365221 Eh
Zero-point correction 0.270086 Eh
Thermal correction to Energy 0.285809 Eh
Thermal correction to Enthalpy 0.286753 Eh
Thermal correction to Gibbs Free Energy 0.225190 Eh
Sum of electronic and zero-point Energies -542.593279 Eh
Sum of electronic and thermal Energies -542.577556 Eh
Sum of electronic and thermal Enthalpies -542.576612 Eh
Sum of electronic and thermal Free Energies -542.638175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3011 0.6467 0.1707 5.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4048 -77.2835 -81.5632 -11.2823 1.9284 -1.0120

JOB |

Energies

Energy Value Units
SCF Done: -542.863365221 Eh

Energy Value Units
HF -542.8633652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3011 0.6467 0.1707 5.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4048 -77.2835 -81.5632 -11.2823 1.9284 -1.0120

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