GENERAL INFO

Title: /8 8_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475718
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H12BIN5
Calculation type: Geometry optimization TS
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: -1250.32270007 Eh

Spin

S^2

S**2 before annihilation = 0.7922

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2829 5.2858 1.8375 11.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4099 -155.8816 -158.4907 11.3969 6.1320 2.6044

JOB |

Energies

Energy Value Units
SCF Done: -1250.32270007 Eh
Zero-point correction 0.260980 Eh
Thermal correction to Energy 0.282050 Eh
Thermal correction to Enthalpy 0.282994 Eh
Thermal correction to Gibbs Free Energy 0.207396 Eh
Sum of electronic and zero-point Energies -1250.061720 Eh
Sum of electronic and thermal Energies -1250.040650 Eh
Sum of electronic and thermal Enthalpies -1250.039706 Eh
Sum of electronic and thermal Free Energies -1250.115305 Eh

Spin

S^2

S**2 before annihilation = 0.7922

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2829 5.2858 1.8375 11.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4099 -155.8816 -158.4907 11.3969 6.1320 2.6044

JOB |

Energies

Energy Value Units
SCF Done: -1251.35775669 Eh

Energy Value Units
HF -1251.3577567 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2790 5.3079 1.9709 11.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6024 -156.7728 -159.5873 11.1310 5.7152 2.4125

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