GENERAL INFO

Title: 59__me_cinnoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477895
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 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: -523.041403036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6108 5.1828 -1.5203 10.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0050 -74.2534 -81.0889 4.9304 4.3831 -5.9575

JOB |

Energies

Energy Value Units
SCF Done: -523.041403036 Eh
Zero-point correction 0.215715 Eh
Thermal correction to Energy 0.227284 Eh
Thermal correction to Enthalpy 0.228228 Eh
Thermal correction to Gibbs Free Energy 0.178371 Eh
Sum of electronic and zero-point Energies -522.825688 Eh
Sum of electronic and thermal Energies -522.814119 Eh
Sum of electronic and thermal Enthalpies -522.813175 Eh
Sum of electronic and thermal Free Energies -522.863032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6108 5.1828 -1.5203 10.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0050 -74.2534 -81.0889 4.9304 4.3831 -5.9575

JOB |

Energies

Energy Value Units
SCF Done: -523.155693938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7928 5.2573 -1.5605 10.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2327 -75.8273 -83.4925 4.8465 4.4468 -6.0502

JOB |

Energies

Energy Value Units
SCF Done: -523.155693938 Eh
Zero-point correction 0.214072 Eh
Thermal correction to Energy 0.225692 Eh
Thermal correction to Enthalpy 0.226637 Eh
Thermal correction to Gibbs Free Energy 0.176703 Eh
Sum of electronic and zero-point Energies -522.941622 Eh
Sum of electronic and thermal Energies -522.930002 Eh
Sum of electronic and thermal Enthalpies -522.929057 Eh
Sum of electronic and thermal Free Energies -522.978991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7928 5.2573 -1.5605 10.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2327 -75.8273 -83.4925 4.8465 4.4468 -6.0502

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