GENERAL INFO

Title: /77 77_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475654
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H31B3IN6
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: -1518.59066347 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2166 -3.3912 -0.9713 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1178 -190.3858 -188.5797 10.6071 -6.2159 -3.1912

JOB |

Energies

Energy Value Units
SCF Done: -1518.59066347 Eh
Zero-point correction 0.511512 Eh
Thermal correction to Energy 0.542288 Eh
Thermal correction to Enthalpy 0.543232 Eh
Thermal correction to Gibbs Free Energy 0.445466 Eh
Sum of electronic and zero-point Energies -1518.079151 Eh
Sum of electronic and thermal Energies -1518.048375 Eh
Sum of electronic and thermal Enthalpies -1518.047431 Eh
Sum of electronic and thermal Free Energies -1518.145197 Eh

Spin

S^2

S**2 before annihilation = 0.7854

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2166 -3.3912 -0.9713 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1177 -190.3857 -188.5798 10.6070 -6.2159 -3.1912

JOB |

Energies

Energy Value Units
SCF Done: -1519.89522053 Eh

Energy Value Units
HF -1519.8952205 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2604 -3.2916 -0.9374 4.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9203 -191.3851 -189.3751 10.4024 -6.2924 -3.3678

Report data Creative Commons License
This HTML file Creative Commons License