GENERAL INFO

Title: 59__me_cinnoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478007
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H13BN2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -523.026236777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 5.1134 0.0115 5.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4583 -62.6802 -82.5371 -13.6206 -0.0325 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -523.026236777 Eh
Zero-point correction 0.209872 Eh
Thermal correction to Energy 0.221327 Eh
Thermal correction to Enthalpy 0.222271 Eh
Thermal correction to Gibbs Free Energy 0.171936 Eh
Sum of electronic and zero-point Energies -522.816365 Eh
Sum of electronic and thermal Energies -522.804910 Eh
Sum of electronic and thermal Enthalpies -522.803966 Eh
Sum of electronic and thermal Free Energies -522.854301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 5.1134 0.0115 5.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4583 -62.6802 -82.5371 -13.6206 -0.0325 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -523.026238322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8258 5.1113 0.0119 5.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4765 -62.6921 -82.5408 -13.6247 -0.0322 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -523.026238322 Eh
Zero-point correction 0.209892 Eh
Thermal correction to Energy 0.221352 Eh
Thermal correction to Enthalpy 0.222297 Eh
Thermal correction to Gibbs Free Energy 0.171795 Eh
Sum of electronic and zero-point Energies -522.816347 Eh
Sum of electronic and thermal Energies -522.804886 Eh
Sum of electronic and thermal Enthalpies -522.803942 Eh
Sum of electronic and thermal Free Energies -522.854443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8258 5.1113 0.0119 5.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4765 -62.6922 -82.5408 -13.6247 -0.0322 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -523.140513128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8150 5.2512 0.0128 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1020 -64.2487 -84.9299 -14.3000 -0.0312 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -523.140513128 Eh
Zero-point correction 0.208284 Eh
Thermal correction to Energy 0.218887 Eh
Thermal correction to Enthalpy 0.219831 Eh
Thermal correction to Gibbs Free Energy 0.172642 Eh
Sum of electronic and zero-point Energies -522.932229 Eh
Sum of electronic and thermal Energies -522.921626 Eh
Sum of electronic and thermal Enthalpies -522.920682 Eh
Sum of electronic and thermal Free Energies -522.967871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 5.2512 0.0128 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1020 -64.2487 -84.9299 -14.3000 -0.0312 -0.0338

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