GENERAL INFO

Title: /8 8_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475717
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H12BIN5
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: -1250.33470343 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6024 6.0670 0.0393 11.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6658 -153.1268 -160.2016 14.5347 2.3735 -1.3310

JOB |

Energies

Energy Value Units
SCF Done: -1250.33470343 Eh
Zero-point correction 0.261745 Eh
Thermal correction to Energy 0.283722 Eh
Thermal correction to Enthalpy 0.284666 Eh
Thermal correction to Gibbs Free Energy 0.204236 Eh
Sum of electronic and zero-point Energies -1250.072958 Eh
Sum of electronic and thermal Energies -1250.050982 Eh
Sum of electronic and thermal Enthalpies -1250.050037 Eh
Sum of electronic and thermal Free Energies -1250.130468 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6024 6.0670 0.0393 11.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6660 -153.1268 -160.2016 14.5347 2.3735 -1.3310

JOB |

Energies

Energy Value Units
SCF Done: -1251.37002185 Eh

Energy Value Units
HF -1251.3700219 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8209 6.0249 0.0514 11.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3803 -154.2878 -161.0303 14.4503 2.4839 -1.4875

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