GENERAL INFO

Title: /131 131_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476858
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIP
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: -1133.85954978 Eh
Zero-point correction 0.312861 Eh
Thermal correction to Energy 0.332515 Eh
Thermal correction to Enthalpy 0.333460 Eh
Thermal correction to Gibbs Free Energy 0.259719 Eh
Sum of electronic and zero-point Energies -1133.546689 Eh
Sum of electronic and thermal Energies -1133.527034 Eh
Sum of electronic and thermal Enthalpies -1133.526090 Eh
Sum of electronic and thermal Free Energies -1133.599831 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6735 0.6961 4.0597 7.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7095 -116.4931 -128.0023 0.5599 2.6516 -3.1302

JOB |

Energies

Energy Value Units
SCF Done: -1133.85954978 Eh
Zero-point correction 0.312861 Eh
Thermal correction to Energy 0.332515 Eh
Thermal correction to Enthalpy 0.333460 Eh
Thermal correction to Gibbs Free Energy 0.259719 Eh
Sum of electronic and zero-point Energies -1133.546689 Eh
Sum of electronic and thermal Energies -1133.527034 Eh
Sum of electronic and thermal Enthalpies -1133.526090 Eh
Sum of electronic and thermal Free Energies -1133.599830 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6735 0.6961 4.0597 7.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7095 -116.4931 -128.0023 0.5599 2.6516 -3.1302

JOB |

Energies

Energy Value Units
SCF Done: -1134.52328040 Eh

Energy Value Units
HF -1134.5232804 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5027 -0.5247 3.9927 6.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4072 -116.7290 -128.8819 0.3921 -2.6673 2.7007

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