GENERAL INFO

Title: 106__me_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477784
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H19BNO
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: -776.012407707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6745 -4.9211 -7.7368 14.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0395 -131.6298 -141.2323 -15.1985 -24.2470 2.5165

JOB |

Energies

Energy Value Units
SCF Done: -776.012407707 Eh
Zero-point correction 0.315127 Eh
Thermal correction to Energy 0.332471 Eh
Thermal correction to Enthalpy 0.333415 Eh
Thermal correction to Gibbs Free Energy 0.271453 Eh
Sum of electronic and zero-point Energies -775.697281 Eh
Sum of electronic and thermal Energies -775.679937 Eh
Sum of electronic and thermal Enthalpies -775.678993 Eh
Sum of electronic and thermal Free Energies -775.740954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6745 -4.9211 -7.7368 14.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0395 -131.6298 -141.2323 -15.1985 -24.2470 2.5165

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