GENERAL INFO

Title: /84 84_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475871
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BIN4
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: -1048.88202940 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2274 4.4628 1.6340 9.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5540 -117.2964 -131.4370 10.0324 -5.1050 -0.6587

JOB |

Energies

Energy Value Units
SCF Done: -1048.88202940 Eh
Zero-point correction 0.335736 Eh
Thermal correction to Energy 0.356227 Eh
Thermal correction to Enthalpy 0.357172 Eh
Thermal correction to Gibbs Free Energy 0.281494 Eh
Sum of electronic and zero-point Energies -1048.546294 Eh
Sum of electronic and thermal Energies -1048.525802 Eh
Sum of electronic and thermal Enthalpies -1048.524858 Eh
Sum of electronic and thermal Free Energies -1048.600536 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2274 4.4628 1.6340 9.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5540 -117.2964 -131.4370 10.0324 -5.1050 -0.6587

JOB |

Energies

Energy Value Units
SCF Done: -1049.69919077 Eh

Energy Value Units
HF -1049.6991908 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1748 4.3932 1.5941 9.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5046 -118.3627 -132.8441 10.1269 -5.0314 -0.8468

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