GENERAL INFO

Title: /71 71_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475538
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H11BIN2
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: -781.146085540 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8115 4.7185 1.4888 8.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2401 -100.9031 -86.4505 -12.7084 -3.3242 -6.2540

JOB |

Energies

Energy Value Units
SCF Done: -781.146085540 Eh
Zero-point correction 0.186242 Eh
Thermal correction to Energy 0.198086 Eh
Thermal correction to Enthalpy 0.199031 Eh
Thermal correction to Gibbs Free Energy 0.142713 Eh
Sum of electronic and zero-point Energies -780.959843 Eh
Sum of electronic and thermal Energies -780.947999 Eh
Sum of electronic and thermal Enthalpies -780.947055 Eh
Sum of electronic and thermal Free Energies -781.003373 Eh

Spin

S^2

S**2 before annihilation = 0.7880

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8115 4.7185 1.4888 8.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2400 -100.9031 -86.4505 -12.7084 -3.3242 -6.2540

JOB |

Energies

Energy Value Units
SCF Done: -781.675693305 Eh

Energy Value Units
HF -781.6756933 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6528 4.5669 1.4385 8.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2845 -101.3721 -86.8370 -12.6430 -3.2884 -6.3633

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