GENERAL INFO

Title: 76__me_naphthalene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477680
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H19BN
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: -624.316078084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0568 -6.6864 2.2671 17.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0807 -55.8907 -88.7882 23.7021 -14.4668 -7.4008

JOB |

Energies

Energy Value Units
SCF Done: -624.316078084 Eh
Zero-point correction 0.305673 Eh
Thermal correction to Energy 0.321061 Eh
Thermal correction to Enthalpy 0.322005 Eh
Thermal correction to Gibbs Free Energy 0.264819 Eh
Sum of electronic and zero-point Energies -624.010405 Eh
Sum of electronic and thermal Energies -623.995017 Eh
Sum of electronic and thermal Enthalpies -623.994073 Eh
Sum of electronic and thermal Free Energies -624.051259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0568 -6.6864 2.2671 17.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0807 -55.8907 -88.7882 23.7021 -14.4668 -7.4008

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