GENERAL INFO

Title: /3 3_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474542
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H9BIN6O
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: -1264.15827860 Eh

Spin

S^2

S**2 before annihilation = 0.7962

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9615 12.8151 -0.0195 13.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3647 -133.3142 -164.3820 35.8891 -0.0595 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1264.15827860 Eh
Zero-point correction 0.219732 Eh
Thermal correction to Energy 0.240716 Eh
Thermal correction to Enthalpy 0.241660 Eh
Thermal correction to Gibbs Free Energy 0.160799 Eh
Sum of electronic and zero-point Energies -1263.938547 Eh
Sum of electronic and thermal Energies -1263.917563 Eh
Sum of electronic and thermal Enthalpies -1263.916618 Eh
Sum of electronic and thermal Free Energies -1263.997480 Eh

Spin

S^2

S**2 before annihilation = 0.7962

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9615 12.8151 -0.0195 13.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3647 -133.3142 -164.3820 35.8891 -0.0595 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1265.22245758 Eh

Energy Value Units
HF -1265.2224576 Eh

Spin

S^2

S**2 before annihilation = 0.7959

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2203 12.8024 -0.0193 13.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4544 -134.6454 -166.0074 36.6552 -0.0619 0.0022

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