GENERAL INFO

Title: /43 43_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474861
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H18BIN
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: -959.096063552 Eh

Spin

S^2

S**2 before annihilation = 0.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0952 4.5907 0.4761 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4670 -124.4828 -124.1319 4.6395 2.4926 -7.0402

JOB |

Energies

Energy Value Units
SCF Done: -959.096063552 Eh
Zero-point correction 0.297710 Eh
Thermal correction to Energy 0.314692 Eh
Thermal correction to Enthalpy 0.315636 Eh
Thermal correction to Gibbs Free Energy 0.249233 Eh
Sum of electronic and zero-point Energies -958.798353 Eh
Sum of electronic and thermal Energies -958.781371 Eh
Sum of electronic and thermal Enthalpies -958.780427 Eh
Sum of electronic and thermal Free Energies -958.846830 Eh

Spin

S^2

S**2 before annihilation = 0.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0952 4.5907 0.4761 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4670 -124.4828 -124.1319 4.6395 2.4926 -7.0402

JOB |

Energies

Energy Value Units
SCF Done: -959.804388119 Eh

Energy Value Units
HF -959.8043881 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1195 5.1497 0.6190 5.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2730 -124.4524 -124.9374 4.9096 1.8947 -7.7418

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