GENERAL INFO

Title: 111__cyclo_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477739
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H23BNO
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: -892.741712210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3446 -0.9465 -4.1330 10.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8363 -137.1299 -153.8831 -6.0026 6.6272 0.1959

JOB |

Energies

Energy Value Units
SCF Done: -892.741712210 Eh
Zero-point correction 0.382230 Eh
Thermal correction to Energy 0.401067 Eh
Thermal correction to Enthalpy 0.402011 Eh
Thermal correction to Gibbs Free Energy 0.336068 Eh
Sum of electronic and zero-point Energies -892.359482 Eh
Sum of electronic and thermal Energies -892.340645 Eh
Sum of electronic and thermal Enthalpies -892.339701 Eh
Sum of electronic and thermal Free Energies -892.405644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3446 -0.9465 -4.1330 10.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8363 -137.1299 -153.8831 -6.0026 6.6272 0.1959

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