GENERAL INFO

Title: 59__me_cinnoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477783
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H12BN2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -522.658805965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2625 7.5824 0.8694 11.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4503 -94.6351 -90.4818 4.8274 5.0367 -2.6884

JOB |

Energies

Energy Value Units
SCF Done: -522.658805965 Eh
Zero-point correction 0.199907 Eh
Thermal correction to Energy 0.211198 Eh
Thermal correction to Enthalpy 0.212142 Eh
Thermal correction to Gibbs Free Energy 0.163371 Eh
Sum of electronic and zero-point Energies -522.458899 Eh
Sum of electronic and thermal Energies -522.447608 Eh
Sum of electronic and thermal Enthalpies -522.446664 Eh
Sum of electronic and thermal Free Energies -522.495435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2625 7.5824 0.8694 11.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4503 -94.6351 -90.4818 4.8274 5.0367 -2.6884

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