GENERAL INFO

Title: /53 53_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475108
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H17BIN2O
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: -1126.37659494 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7084 7.0811 1.4862 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2968 -115.5162 -139.6247 3.6560 0.1338 6.7711

JOB |

Energies

Energy Value Units
SCF Done: -1126.37659494 Eh
Zero-point correction 0.302901 Eh
Thermal correction to Energy 0.322779 Eh
Thermal correction to Enthalpy 0.323723 Eh
Thermal correction to Gibbs Free Energy 0.246162 Eh
Sum of electronic and zero-point Energies -1126.073694 Eh
Sum of electronic and thermal Energies -1126.053816 Eh
Sum of electronic and thermal Enthalpies -1126.052872 Eh
Sum of electronic and thermal Free Energies -1126.130433 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7084 7.0811 1.4862 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2968 -115.5162 -139.6247 3.6560 0.1338 6.7711

JOB |

Energies

Energy Value Units
SCF Done: -1127.27717841 Eh

Energy Value Units
HF -1127.2771784 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6554 6.8104 1.4928 7.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8292 -116.9331 -139.9708 3.4886 -0.2777 6.5589

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