GENERAL INFO

Title: /107 107_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476325
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H23BIN3O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1337.05956760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6435 5.6043 -1.3566 5.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8999 -187.8703 -166.2402 0.6211 -2.3277 -0.6929

JOB |

Energies

Energy Value Units
SCF Done: -1337.05956760 Eh
Zero-point correction 0.404322 Eh
Thermal correction to Energy 0.427779 Eh
Thermal correction to Enthalpy 0.428724 Eh
Thermal correction to Gibbs Free Energy 0.347975 Eh
Sum of electronic and zero-point Energies -1336.655245 Eh
Sum of electronic and thermal Energies -1336.631788 Eh
Sum of electronic and thermal Enthalpies -1336.630844 Eh
Sum of electronic and thermal Free Energies -1336.711592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6435 5.6043 -1.3566 5.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8999 -187.8703 -166.2402 0.6211 -2.3277 -0.6929

JOB |

Energies

Energy Value Units
SCF Done: -1338.17685044 Eh

Energy Value Units
HF -1338.1768504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6306 5.5699 -1.2495 5.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3921 -188.6627 -166.6420 0.8537 -2.5018 -1.0008

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