GENERAL INFO

Title: /111 111_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476418
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H25BIN2
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: -1589.01102825 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 -3.3562 -5.2858 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6764 -202.9398 -213.5857 -19.3056 -18.4545 2.3126

JOB |

Energies

Energy Value Units
SCF Done: -1589.01102825 Eh
Zero-point correction 0.472545 Eh
Thermal correction to Energy 0.500938 Eh
Thermal correction to Enthalpy 0.501882 Eh
Thermal correction to Gibbs Free Energy 0.408147 Eh
Sum of electronic and zero-point Energies -1588.538483 Eh
Sum of electronic and thermal Energies -1588.510090 Eh
Sum of electronic and thermal Enthalpies -1588.509146 Eh
Sum of electronic and thermal Free Energies -1588.602881 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 -3.3562 -5.2858 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6764 -202.9399 -213.5857 -19.3056 -18.4545 2.3126

JOB |

Energies

Energy Value Units
SCF Done: -1590.37597190 Eh

Energy Value Units
HF -1590.3759719 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1612 -3.2647 -5.1341 6.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2293 -203.8949 -214.5228 -19.0289 -18.4711 2.0649

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