GENERAL INFO

Title: /126 126_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476734
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BF2IN2
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: -1058.09510054 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3362 5.5699 1.0684 8.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7978 -115.2485 -110.2265 -15.1030 -2.2706 -2.7935

JOB |

Energies

Energy Value Units
SCF Done: -1058.09510054 Eh
Zero-point correction 0.230586 Eh
Thermal correction to Energy 0.248063 Eh
Thermal correction to Enthalpy 0.249007 Eh
Thermal correction to Gibbs Free Energy 0.179136 Eh
Sum of electronic and zero-point Energies -1057.864514 Eh
Sum of electronic and thermal Energies -1057.847037 Eh
Sum of electronic and thermal Enthalpies -1057.846093 Eh
Sum of electronic and thermal Free Energies -1057.915965 Eh

Spin

S^2

S**2 before annihilation = 0.7848

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3362 5.5699 1.0684 8.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7978 -115.2485 -110.2265 -15.1030 -2.2706 -2.7935

JOB |

Energies

Energy Value Units
SCF Done: -1058.94626869 Eh

Energy Value Units
HF -1058.9462687 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1319 5.5016 1.0505 8.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6171 -115.8308 -111.2001 -15.2393 -2.2911 -2.8183

Report data Creative Commons License
This HTML file Creative Commons License