GENERAL INFO

Title: /59 59_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475237
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2
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: -859.694209545 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5024 4.4147 0.2306 7.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0605 -109.8091 -101.2441 -11.8404 -0.6042 -0.5901

JOB |

Energies

Energy Value Units
SCF Done: -859.694209545 Eh
Zero-point correction 0.242346 Eh
Thermal correction to Energy 0.258193 Eh
Thermal correction to Enthalpy 0.259137 Eh
Thermal correction to Gibbs Free Energy 0.191622 Eh
Sum of electronic and zero-point Energies -859.451864 Eh
Sum of electronic and thermal Energies -859.436016 Eh
Sum of electronic and thermal Enthalpies -859.435072 Eh
Sum of electronic and thermal Free Energies -859.502587 Eh

Spin

S^2

S**2 before annihilation = 0.7880

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5024 4.4147 0.2306 7.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0605 -109.8091 -101.2441 -11.8404 -0.6042 -0.5901

JOB |

Energies

Energy Value Units
SCF Done: -860.304328779 Eh

Energy Value Units
HF -860.3043288 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3828 4.2564 0.2218 7.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9949 -110.0468 -102.2585 -11.7382 -0.5974 -0.5564

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