GENERAL INFO

Title: 97__me_naphtoxanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477791
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H21BNO
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: -1005.85445911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1795 -6.1195 -4.6035 16.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4543 -182.5129 -170.7102 17.7582 19.3411 -0.7584

JOB |

Energies

Energy Value Units
SCF Done: -1005.85445911 Eh
Zero-point correction 0.374923 Eh
Thermal correction to Energy 0.395522 Eh
Thermal correction to Enthalpy 0.396466 Eh
Thermal correction to Gibbs Free Energy 0.327907 Eh
Sum of electronic and zero-point Energies -1005.479536 Eh
Sum of electronic and thermal Energies -1005.458938 Eh
Sum of electronic and thermal Enthalpies -1005.457993 Eh
Sum of electronic and thermal Free Energies -1005.526553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1795 -6.1195 -4.6035 16.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4543 -182.5129 -170.7102 17.7582 19.3411 -0.7584

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