GENERAL INFO

Title: 75__h_naphthalene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477550
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BN
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -545.277826660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9594 -2.5582 0.2063 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3749 -68.9548 -87.2648 14.3933 -0.8580 0.3630

JOB |

Energies

Energy Value Units
SCF Done: -545.277826660 Eh
Zero-point correction 0.235860 Eh
Thermal correction to Energy 0.246955 Eh
Thermal correction to Enthalpy 0.247899 Eh
Thermal correction to Gibbs Free Energy 0.199304 Eh
Sum of electronic and zero-point Energies -545.041967 Eh
Sum of electronic and thermal Energies -545.030872 Eh
Sum of electronic and thermal Enthalpies -545.029927 Eh
Sum of electronic and thermal Free Energies -545.078523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9594 -2.5582 0.2063 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3750 -68.9548 -87.2648 14.3933 -0.8580 0.3630

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