GENERAL INFO

Title: /18 18_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474282
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H15BIN4O
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: -1386.89403554 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3632 2.6264 -4.7326 6.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2201 -155.0944 -180.0657 -0.3673 0.3441 -11.3878

JOB |

Energies

Energy Value Units
SCF Done: -1386.89403554 Eh
Zero-point correction 0.319237 Eh
Thermal correction to Energy 0.341745 Eh
Thermal correction to Enthalpy 0.342689 Eh
Thermal correction to Gibbs Free Energy 0.262251 Eh
Sum of electronic and zero-point Energies -1386.574799 Eh
Sum of electronic and thermal Energies -1386.552291 Eh
Sum of electronic and thermal Enthalpies -1386.551347 Eh
Sum of electronic and thermal Free Energies -1386.631784 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3632 2.6264 -4.7326 6.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2201 -155.0944 -180.0657 -0.3674 0.3441 -11.3878

JOB |

Energies

Energy Value Units
SCF Done: -1388.06163044 Eh

Energy Value Units
HF -1388.0616304 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2965 2.6101 -4.7721 6.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6992 -155.5827 -181.8646 -0.9029 0.5370 -11.9014

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