GENERAL INFO

Title: /129 129_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476802
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33BIN2
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: -1784.17483690 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0625 -1.7164 4.9628 7.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3943 -233.0024 -257.3815 -1.9707 13.7064 5.2487

JOB |

Energies

Energy Value Units
SCF Done: -1784.17483690 Eh
Zero-point correction 0.595039 Eh
Thermal correction to Energy 0.628689 Eh
Thermal correction to Enthalpy 0.629634 Eh
Thermal correction to Gibbs Free Energy 0.521941 Eh
Sum of electronic and zero-point Energies -1783.579798 Eh
Sum of electronic and thermal Energies -1783.546148 Eh
Sum of electronic and thermal Enthalpies -1783.545203 Eh
Sum of electronic and thermal Free Energies -1783.652896 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0625 -1.7164 4.9628 7.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3943 -233.0024 -257.3815 -1.9707 13.7064 5.2487

JOB |

Energies

Energy Value Units
SCF Done: -1785.74523653 Eh

Energy Value Units
HF -1785.7452365 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9869 1.6853 4.8944 7.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2206 -233.6607 -258.4095 -1.8953 -13.8284 -5.2070

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