GENERAL INFO

Title: /115 115_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476507
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H24BIN3O3
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: -1487.79105144 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5546 4.3693 0.6669 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3115 -140.4632 -191.1387 -7.3109 -11.7344 8.6151

JOB |

Energies

Energy Value Units
SCF Done: -1487.79105144 Eh
Zero-point correction 0.419108 Eh
Thermal correction to Energy 0.446570 Eh
Thermal correction to Enthalpy 0.447514 Eh
Thermal correction to Gibbs Free Energy 0.354751 Eh
Sum of electronic and zero-point Energies -1487.371943 Eh
Sum of electronic and thermal Energies -1487.344482 Eh
Sum of electronic and thermal Enthalpies -1487.343538 Eh
Sum of electronic and thermal Free Energies -1487.436300 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5546 4.3693 0.6669 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3115 -140.4632 -191.1387 -7.3109 -11.7344 8.6151

JOB |

Energies

Energy Value Units
SCF Done: -1489.09148946 Eh

Energy Value Units
HF -1489.0914895 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6121 4.4080 0.7402 4.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5639 -140.9683 -191.5881 -6.9977 -10.8208 8.3358

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