GENERAL INFO

Title: /130 130_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476836
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIP
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1016.03451449 Eh
Zero-point correction 0.225507 Eh
Thermal correction to Energy 0.241303 Eh
Thermal correction to Enthalpy 0.242247 Eh
Thermal correction to Gibbs Free Energy 0.177414 Eh
Sum of electronic and zero-point Energies -1015.809007 Eh
Sum of electronic and thermal Energies -1015.793211 Eh
Sum of electronic and thermal Enthalpies -1015.792267 Eh
Sum of electronic and thermal Free Energies -1015.857101 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3784 3.8183 -2.0379 6.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7742 -106.2287 -99.3645 6.5616 -3.6367 4.4438

JOB |

Energies

Energy Value Units
SCF Done: -1016.03451449 Eh
Zero-point correction 0.225507 Eh
Thermal correction to Energy 0.241303 Eh
Thermal correction to Enthalpy 0.242247 Eh
Thermal correction to Gibbs Free Energy 0.177414 Eh
Sum of electronic and zero-point Energies -1015.809007 Eh
Sum of electronic and thermal Energies -1015.793211 Eh
Sum of electronic and thermal Enthalpies -1015.792267 Eh
Sum of electronic and thermal Free Energies -1015.857101 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3784 3.8183 -2.0379 6.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7742 -106.2286 -99.3645 6.5616 -3.6367 4.4438

JOB |

Energies

Energy Value Units
SCF Done: -1016.57480623 Eh

Energy Value Units
HF -1016.5748062 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2390 2.1408 3.6375 6.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3872 -100.0482 -106.3044 3.8893 6.3163 -4.8482

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