GENERAL INFO

Title: 32__cyclo_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477965
Program: Gaussian 16 ES64L-G16RevC.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: -503.378683304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5914 -0.6679 -0.8819 6.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8416 -75.5202 -78.0638 -10.3147 3.5103 1.2151

JOB |

Energies

Energy Value Units
SCF Done: -503.378689107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5645 -0.7040 -0.8755 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7018 -75.4568 -78.0279 -10.1645 3.4707 1.1936

JOB |

Energies

Energy Value Units
SCF Done: -503.378689107 Eh
Zero-point correction 0.240321 Eh
Thermal correction to Energy 0.251762 Eh
Thermal correction to Enthalpy 0.252706 Eh
Thermal correction to Gibbs Free Energy 0.202011 Eh
Sum of electronic and zero-point Energies -503.138368 Eh
Sum of electronic and thermal Energies -503.126927 Eh
Sum of electronic and thermal Enthalpies -503.125983 Eh
Sum of electronic and thermal Free Energies -503.176678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5645 -0.7040 -0.8755 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7018 -75.4568 -78.0279 -10.1645 3.4707 1.1936

JOB |

Energies

Energy Value Units
SCF Done: -503.489834932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5306 -0.7283 -0.8661 6.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6238 -77.0583 -79.5993 -10.5751 3.4242 1.2457

JOB |

Energies

Energy Value Units
SCF Done: -503.489834932 Eh
Zero-point correction 0.238737 Eh
Thermal correction to Energy 0.250211 Eh
Thermal correction to Enthalpy 0.251155 Eh
Thermal correction to Gibbs Free Energy 0.200428 Eh
Sum of electronic and zero-point Energies -503.251098 Eh
Sum of electronic and thermal Energies -503.239624 Eh
Sum of electronic and thermal Enthalpies -503.238680 Eh
Sum of electronic and thermal Free Energies -503.289407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5306 -0.7283 -0.8661 6.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6238 -77.0583 -79.5993 -10.5751 3.4242 1.2457

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