GENERAL INFO

Title: /102 102_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476223
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BIN2
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: -1013.18580402 Eh

Spin

S^2

S**2 before annihilation = 0.7881

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5815 2.5701 -0.0657 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3326 -135.6050 -121.2437 -3.8925 0.1957 1.0392

JOB |

Energies

Energy Value Units
SCF Done: -1013.18580402 Eh
Zero-point correction 0.290120 Eh
Thermal correction to Energy 0.308564 Eh
Thermal correction to Enthalpy 0.309508 Eh
Thermal correction to Gibbs Free Energy 0.236216 Eh
Sum of electronic and zero-point Energies -1012.895684 Eh
Sum of electronic and thermal Energies -1012.877240 Eh
Sum of electronic and thermal Enthalpies -1012.876296 Eh
Sum of electronic and thermal Free Energies -1012.949588 Eh

Spin

S^2

S**2 before annihilation = 0.7881

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5815 2.5701 -0.0657 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3326 -135.6050 -121.2437 -3.8925 0.1957 1.0392

JOB |

Energies

Energy Value Units
SCF Done: -1013.95398548 Eh

Energy Value Units
HF -1013.9539855 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4165 2.4255 -0.0629 6.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1520 -135.7655 -122.2413 -3.9616 0.1737 1.0075

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