GENERAL INFO

Title: 32__cyclo_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477853
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H16BN3
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: -503.529338439 Eh

Energy Value Units
HF -503.5293384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4552 3.5059 -1.4048 10.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9597 -89.7146 -79.4387 -24.2899 13.4791 1.9451

JOB |

Energies

Energy Value Units
SCF Done: -503.529338439 Eh

Energy Value Units
HF -503.5293384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4552 3.5059 -1.4048 10.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9597 -89.7146 -79.4387 -24.2899 13.4791 1.9451

JOB |

Energies

Energy Value Units
SCF Done: -503.418264306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4557 3.6026 -1.5087 10.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5987 -88.1785 -77.8219 -24.4147 13.6472 2.1462

JOB |

Energies

Energy Value Units
SCF Done: -503.418264306 Eh
Zero-point correction 0.247045 Eh
Thermal correction to Energy 0.257940 Eh
Thermal correction to Enthalpy 0.258884 Eh
Thermal correction to Gibbs Free Energy 0.209044 Eh
Sum of electronic and zero-point Energies -503.171220 Eh
Sum of electronic and thermal Energies -503.160325 Eh
Sum of electronic and thermal Enthalpies -503.159380 Eh
Sum of electronic and thermal Free Energies -503.209221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4557 3.6026 -1.5087 10.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5987 -88.1785 -77.8219 -24.4147 13.6472 2.1462

JOB |

Energies

Energy Value Units
SCF Done: -503.529396970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4664 3.5072 -1.4039 10.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0107 -89.7158 -79.4347 -24.3119 13.4811 1.9420

JOB |

Energies

Energy Value Units
SCF Done: -503.529396970 Eh
Zero-point correction 0.245535 Eh
Thermal correction to Energy 0.257195 Eh
Thermal correction to Enthalpy 0.258139 Eh
Thermal correction to Gibbs Free Energy 0.206737 Eh
Sum of electronic and zero-point Energies -503.283862 Eh
Sum of electronic and thermal Energies -503.272202 Eh
Sum of electronic and thermal Enthalpies -503.271258 Eh
Sum of electronic and thermal Free Energies -503.322660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4664 3.5072 -1.4039 10.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0107 -89.7158 -79.4347 -24.3119 13.4811 1.9420

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