GENERAL INFO

Title: /119 119_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476595
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H25BIN3P
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: -1299.72953906 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6861 1.3635 -3.7490 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1261 -132.5468 -143.3291 -0.2628 -0.6182 4.1206

JOB |

Energies

Energy Value Units
SCF Done: -1299.72953906 Eh
Zero-point correction 0.364158 Eh
Thermal correction to Energy 0.387762 Eh
Thermal correction to Enthalpy 0.388706 Eh
Thermal correction to Gibbs Free Energy 0.304868 Eh
Sum of electronic and zero-point Energies -1299.365381 Eh
Sum of electronic and thermal Energies -1299.341777 Eh
Sum of electronic and thermal Enthalpies -1299.340833 Eh
Sum of electronic and thermal Free Energies -1299.424671 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6861 1.3635 -3.7490 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1260 -132.5468 -143.3291 -0.2628 -0.6182 4.1206

JOB |

Energies

Energy Value Units
SCF Done: -1300.58592523 Eh

Energy Value Units
HF -1300.5859252 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5306 1.3784 -3.6530 6.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1953 -133.2847 -144.1492 -0.3895 -0.6100 4.0978

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