GENERAL INFO

Title: 59__me_cinnoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477673
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: -522.398045094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 2.6357 -3.8517 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5006 -58.5434 -69.2849 -4.5894 2.5577 -10.3538

JOB |

Energies

Energy Value Units
SCF Done: -522.398045094 Eh
Zero-point correction 0.206514 Eh
Thermal correction to Energy 0.217986 Eh
Thermal correction to Enthalpy 0.218930 Eh
Thermal correction to Gibbs Free Energy 0.169498 Eh
Sum of electronic and zero-point Energies -522.191531 Eh
Sum of electronic and thermal Energies -522.180059 Eh
Sum of electronic and thermal Enthalpies -522.179115 Eh
Sum of electronic and thermal Free Energies -522.228547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 2.6357 -3.8517 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5006 -58.5434 -69.2849 -4.5894 2.5577 -10.3538

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