GENERAL INFO

Title: /10 10_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474086
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13B2IN3
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: -1014.13926861 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 4.2015 0.1021 6.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7267 -129.9174 -125.9208 8.9844 -0.4257 -4.2429

JOB |

Energies

Energy Value Units
SCF Done: -1014.13926861 Eh
Zero-point correction 0.242073 Eh
Thermal correction to Energy 0.258965 Eh
Thermal correction to Enthalpy 0.259909 Eh
Thermal correction to Gibbs Free Energy 0.193352 Eh
Sum of electronic and zero-point Energies -1013.897196 Eh
Sum of electronic and thermal Energies -1013.880304 Eh
Sum of electronic and thermal Enthalpies -1013.879359 Eh
Sum of electronic and thermal Free Energies -1013.945917 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 4.2015 0.1021 6.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7267 -129.9174 -125.9208 8.9844 -0.4257 -4.2429

JOB |

Energies

Energy Value Units
SCF Done: -1014.91082728 Eh

Energy Value Units
HF -1014.9108273 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9718 4.1381 0.1372 6.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4549 -131.2285 -126.1495 8.8584 -0.6973 -4.7042

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