GENERAL INFO

Title: /113 1tay_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476467
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BIN3
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: -875.704117373 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9936 1.2224 -3.1860 6.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7379 -110.0723 -103.1058 -0.0324 -7.0634 5.9074

JOB |

Energies

Energy Value Units
SCF Done: -875.704117373 Eh
Zero-point correction 0.230649 Eh
Thermal correction to Energy 0.246382 Eh
Thermal correction to Enthalpy 0.247326 Eh
Thermal correction to Gibbs Free Energy 0.180697 Eh
Sum of electronic and zero-point Energies -875.473468 Eh
Sum of electronic and thermal Energies -875.457736 Eh
Sum of electronic and thermal Enthalpies -875.456792 Eh
Sum of electronic and thermal Free Energies -875.523420 Eh

Spin

S^2

S**2 before annihilation = 0.7884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9936 1.2224 -3.1860 6.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7379 -110.0723 -103.1058 -0.0324 -7.0634 5.9074

JOB |

Energies

Energy Value Units
SCF Done: -876.336076936 Eh

Energy Value Units
HF -876.3360769 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9058 1.1196 -3.0917 5.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5712 -110.4831 -103.7113 -0.0822 -7.0856 5.6358

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