GENERAL INFO

Title: /45 45_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474905
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN4
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: -1005.96298623 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 5.3061 0.4873 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6823 -120.1667 -121.0773 10.0642 -4.1581 -10.0169

JOB |

Energies

Energy Value Units
SCF Done: -1005.96298623 Eh
Zero-point correction 0.240555 Eh
Thermal correction to Energy 0.256961 Eh
Thermal correction to Enthalpy 0.257905 Eh
Thermal correction to Gibbs Free Energy 0.192783 Eh
Sum of electronic and zero-point Energies -1005.722431 Eh
Sum of electronic and thermal Energies -1005.706025 Eh
Sum of electronic and thermal Enthalpies -1005.705081 Eh
Sum of electronic and thermal Free Energies -1005.770203 Eh

Spin

S^2

S**2 before annihilation = 0.7771

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 5.3061 0.4873 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6823 -120.1667 -121.0773 10.0642 -4.1581 -10.0169

JOB |

Energies

Energy Value Units
SCF Done: -1006.73171463 Eh

Energy Value Units
HF -1006.7317146 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9055 5.3272 0.7820 5.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5140 -121.3444 -121.8732 9.8044 -5.2445 -10.6626

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