GENERAL INFO

Title: /50 50_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475032
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22B2IN4
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: -1188.57066096 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 3.1064 2.8390 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5222 -157.1505 -155.2149 6.7377 5.2725 -7.8431

JOB |

Energies

Energy Value Units
SCF Done: -1188.57066096 Eh
Zero-point correction 0.365589 Eh
Thermal correction to Energy 0.388436 Eh
Thermal correction to Enthalpy 0.389380 Eh
Thermal correction to Gibbs Free Energy 0.311679 Eh
Sum of electronic and zero-point Energies -1188.205072 Eh
Sum of electronic and thermal Energies -1188.182225 Eh
Sum of electronic and thermal Enthalpies -1188.181281 Eh
Sum of electronic and thermal Free Energies -1188.258982 Eh

Spin

S^2

S**2 before annihilation = 0.7700

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 3.1064 2.8390 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5222 -157.1505 -155.2149 6.7377 5.2725 -7.8431

JOB |

Energies

Energy Value Units
SCF Done: -1189.52530229 Eh

Energy Value Units
HF -1189.5253023 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8982 3.6052 3.0074 5.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9381 -158.5214 -155.8284 6.3700 5.4724 -8.1207

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