GENERAL INFO

Title: 60__h_quinoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477664
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H9BN
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: -427.739185977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5440 0.3690 0.3298 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8023 -41.7133 -65.1523 5.4814 1.1703 1.5700

JOB |

Energies

Energy Value Units
SCF Done: -427.739185977 Eh
Zero-point correction 0.162020 Eh
Thermal correction to Energy 0.170190 Eh
Thermal correction to Enthalpy 0.171134 Eh
Thermal correction to Gibbs Free Energy 0.129347 Eh
Sum of electronic and zero-point Energies -427.577166 Eh
Sum of electronic and thermal Energies -427.568996 Eh
Sum of electronic and thermal Enthalpies -427.568052 Eh
Sum of electronic and thermal Free Energies -427.609839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5440 0.3690 0.3298 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8023 -41.7133 -65.1523 5.4814 1.1703 1.5700

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