GENERAL INFO

Title: /58 58_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475216
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BINO2
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: -1032.10604340 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3012 5.8301 2.2624 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5840 -129.4344 -118.4309 5.0707 -5.6965 -9.8080

JOB |

Energies

Energy Value Units
SCF Done: -1032.10604340 Eh
Zero-point correction 0.271128 Eh
Thermal correction to Energy 0.290143 Eh
Thermal correction to Enthalpy 0.291087 Eh
Thermal correction to Gibbs Free Energy 0.219413 Eh
Sum of electronic and zero-point Energies -1031.834915 Eh
Sum of electronic and thermal Energies -1031.815901 Eh
Sum of electronic and thermal Enthalpies -1031.814956 Eh
Sum of electronic and thermal Free Energies -1031.886630 Eh

Spin

S^2

S**2 before annihilation = 0.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3012 5.8301 2.2624 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5840 -129.4344 -118.4309 5.0707 -5.6965 -9.8080

JOB |

Energies

Energy Value Units
SCF Done: -1032.91248650 Eh

Energy Value Units
HF -1032.9124865 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 7.5669 2.3741 7.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5337 -128.4678 -119.5390 5.5716 -6.7492 -11.3209

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