GENERAL INFO

Title: /68 68_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475456
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C41H58BFIN2
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: -2127.50446048 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7715 9.3499 -6.4298 13.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3684 -291.1542 -302.9311 -10.7833 2.9501 9.5259

JOB |

Energies

Energy Value Units
SCF Done: -2127.50446048 Eh
Zero-point correction 0.913484 Eh
Thermal correction to Energy 0.962395 Eh
Thermal correction to Enthalpy 0.963339 Eh
Thermal correction to Gibbs Free Energy 0.832957 Eh
Sum of electronic and zero-point Energies -2126.590976 Eh
Sum of electronic and thermal Energies -2126.542066 Eh
Sum of electronic and thermal Enthalpies -2126.541122 Eh
Sum of electronic and thermal Free Energies -2126.671503 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7715 9.3499 -6.4298 13.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3684 -291.1542 -302.9311 -10.7833 2.9501 9.5259

JOB |

Energies

Energy Value Units
SCF Done: -2129.45785670 Eh

Energy Value Units
HF -2129.4578567 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5340 9.2877 -6.5221 13.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3281 -293.5527 -305.4244 -10.4652 3.3236 9.9631

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