GENERAL INFO

Title: /96 96_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476085
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BINO
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: -998.510644449 Eh

Spin

S^2

S**2 before annihilation = 0.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8339 -1.8331 -0.3346 8.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4770 -135.4448 -128.1362 3.2102 -0.7973 -4.5600

JOB |

Energies

Energy Value Units
SCF Done: -998.510644448 Eh
Zero-point correction 0.342654 Eh
Thermal correction to Energy 0.359991 Eh
Thermal correction to Enthalpy 0.360936 Eh
Thermal correction to Gibbs Free Energy 0.295937 Eh
Sum of electronic and zero-point Energies -998.167990 Eh
Sum of electronic and thermal Energies -998.150653 Eh
Sum of electronic and thermal Enthalpies -998.149709 Eh
Sum of electronic and thermal Free Energies -998.214708 Eh

Spin

S^2

S**2 before annihilation = 0.7709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8339 -1.8331 -0.3346 8.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4770 -135.4448 -128.1362 3.2102 -0.7973 -4.5600

JOB |

Energies

Energy Value Units
SCF Done: -999.275383473 Eh

Energy Value Units
HF -999.2753835 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8340 -1.8609 -0.2756 8.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5434 -136.4649 -128.6429 3.1225 -0.6733 -4.1753

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