GENERAL INFO

Title: /73 73_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475588
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H24B2IN4
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: -1494.23868817 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7444 -0.5243 0.4309 3.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4502 -190.9436 -171.2627 2.1562 -9.5788 21.6930

JOB |

Energies

Energy Value Units
SCF Done: -1494.23868817 Eh
Zero-point correction 0.442242 Eh
Thermal correction to Energy 0.470134 Eh
Thermal correction to Enthalpy 0.471079 Eh
Thermal correction to Gibbs Free Energy 0.375359 Eh
Sum of electronic and zero-point Energies -1493.796446 Eh
Sum of electronic and thermal Energies -1493.768554 Eh
Sum of electronic and thermal Enthalpies -1493.767610 Eh
Sum of electronic and thermal Free Energies -1493.863330 Eh

Spin

S^2

S**2 before annihilation = 0.7870

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7444 -0.5243 0.4309 3.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4502 -190.9436 -171.2627 2.1562 -9.5788 21.6930

JOB |

Energies

Energy Value Units
SCF Done: -1495.51709596 Eh

Energy Value Units
HF -1495.517096 Eh

Spin

S^2

S**2 before annihilation = 0.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6928 -0.4883 0.3770 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0329 -191.5424 -173.4765 2.0707 -9.4710 21.1683

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