GENERAL INFO

Title: /49 49_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474992
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BIN2O
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: -1089.50220795 Eh

Spin

S^2

S**2 before annihilation = 0.7682

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5557 -0.6801 0.1696 5.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5145 -137.2875 -135.0317 3.9792 2.5158 9.5828

JOB |

Energies

Energy Value Units
SCF Done: -1089.50220795 Eh
Zero-point correction 0.319393 Eh
Thermal correction to Energy 0.337768 Eh
Thermal correction to Enthalpy 0.338712 Eh
Thermal correction to Gibbs Free Energy 0.269327 Eh
Sum of electronic and zero-point Energies -1089.182815 Eh
Sum of electronic and thermal Energies -1089.164440 Eh
Sum of electronic and thermal Enthalpies -1089.163496 Eh
Sum of electronic and thermal Free Energies -1089.232881 Eh

Spin

S^2

S**2 before annihilation = 0.7682

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5557 -0.6801 0.1696 5.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5145 -137.2875 -135.0317 3.9792 2.5158 9.5828

JOB |

Energies

Energy Value Units
SCF Done: -1090.36017079 Eh

Energy Value Units
HF -1090.3601708 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4701 -1.0790 0.4230 6.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4826 -137.6459 -135.3255 4.0617 3.3347 9.4092

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