GENERAL INFO

Title: /48 48_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474976
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H35BIN2
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: -1556.98197015 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 0.4786 7.6218 8.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6261 -210.5793 -194.6171 -9.5343 -0.8482 -6.1203

JOB |

Energies

Energy Value Units
SCF Done: -1556.98197015 Eh
Zero-point correction 0.576504 Eh
Thermal correction to Energy 0.610710 Eh
Thermal correction to Enthalpy 0.611655 Eh
Thermal correction to Gibbs Free Energy 0.504889 Eh
Sum of electronic and zero-point Energies -1556.405466 Eh
Sum of electronic and thermal Energies -1556.371260 Eh
Sum of electronic and thermal Enthalpies -1556.370316 Eh
Sum of electronic and thermal Free Energies -1556.477082 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 0.4786 7.6218 8.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6260 -210.5792 -194.6171 -9.5344 -0.8483 -6.1203

JOB |

Energies

Energy Value Units
SCF Done: -1558.31854269 Eh

Energy Value Units
HF -1558.3185427 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8235 0.4881 7.4085 7.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8734 -211.8225 -196.6459 -9.2918 -0.8702 -6.2287

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