GENERAL INFO

Title: /28 28_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474498
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H17BIN2
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: -1241.62083496 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2740 5.4022 2.1814 8.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4494 -165.9651 -158.0326 -4.5819 -1.5159 2.3369

JOB |

Energies

Energy Value Units
SCF Done: -1241.62083496 Eh
Zero-point correction 0.331958 Eh
Thermal correction to Energy 0.353448 Eh
Thermal correction to Enthalpy 0.354393 Eh
Thermal correction to Gibbs Free Energy 0.275688 Eh
Sum of electronic and zero-point Energies -1241.288877 Eh
Sum of electronic and thermal Energies -1241.267387 Eh
Sum of electronic and thermal Enthalpies -1241.266442 Eh
Sum of electronic and thermal Free Energies -1241.345147 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2740 5.4022 2.1814 8.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4494 -165.9651 -158.0326 -4.5819 -1.5159 2.3369

JOB |

Energies

Energy Value Units
SCF Done: -1242.62239959 Eh

Energy Value Units
HF -1242.6223996 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9456 5.3873 2.1518 8.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8935 -167.4317 -158.7760 -4.3747 -1.3141 2.0169

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