GENERAL INFO

Title: 109__tbu_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477702
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H31BNO
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: -1011.61081904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3995 -9.2291 0.1394 13.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3642 -96.5202 -149.4994 -26.9418 -0.6219 -3.0525

JOB |

Energies

Energy Value Units
SCF Done: -1011.61081904 Eh
Zero-point correction 0.494480 Eh
Thermal correction to Energy 0.519509 Eh
Thermal correction to Enthalpy 0.520454 Eh
Thermal correction to Gibbs Free Energy 0.442129 Eh
Sum of electronic and zero-point Energies -1011.116339 Eh
Sum of electronic and thermal Energies -1011.091310 Eh
Sum of electronic and thermal Enthalpies -1011.090366 Eh
Sum of electronic and thermal Free Energies -1011.168690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3995 -9.2291 0.1394 13.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3642 -96.5202 -149.4994 -26.9418 -0.6219 -3.0525

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