GENERAL INFO

Title: /87 87_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475858
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BINO2
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: -955.957686386 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9640 10.2679 -2.9612 11.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -112.9034 -115.8808 6.8844 -11.3591 -4.5077

JOB |

Energies

Energy Value Units
SCF Done: -955.957686386 Eh
Zero-point correction 0.265742 Eh
Thermal correction to Energy 0.281240 Eh
Thermal correction to Enthalpy 0.282184 Eh
Thermal correction to Gibbs Free Energy 0.218449 Eh
Sum of electronic and zero-point Energies -955.691945 Eh
Sum of electronic and thermal Energies -955.676447 Eh
Sum of electronic and thermal Enthalpies -955.675503 Eh
Sum of electronic and thermal Free Energies -955.739238 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9640 10.2679 -2.9612 11.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -112.9034 -115.8808 6.8844 -11.3591 -4.5077

JOB |

Energies

Energy Value Units
SCF Done: -956.683958035 Eh

Energy Value Units
HF -956.683958 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8872 10.2489 -2.7033 10.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2728 -114.5576 -116.0930 6.8707 -10.8734 -4.7108

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