GENERAL INFO

Title: /86 86_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475881
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -969.179187647 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3359 3.8044 4.4093 12.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6781 -101.1246 -122.7012 2.3908 6.3907 8.7452

JOB |

Energies

Energy Value Units
SCF Done: -969.179187647 Eh
Zero-point correction 0.260043 Eh
Thermal correction to Energy 0.277506 Eh
Thermal correction to Enthalpy 0.278450 Eh
Thermal correction to Gibbs Free Energy 0.208511 Eh
Sum of electronic and zero-point Energies -968.919144 Eh
Sum of electronic and thermal Energies -968.901682 Eh
Sum of electronic and thermal Enthalpies -968.900737 Eh
Sum of electronic and thermal Free Energies -968.970677 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3359 3.8044 4.4093 12.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6781 -101.1246 -122.7012 2.3908 6.3907 8.7452

JOB |

Energies

Energy Value Units
SCF Done: -969.910513043 Eh

Energy Value Units
HF -969.910513 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2110 3.7461 4.1699 12.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7817 -101.8974 -124.0096 2.5023 6.3447 8.7315

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