GENERAL INFO

Title: /72 72_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475566
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN3
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: -989.978753158 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8406 5.3734 -2.5968 9.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3131 -132.4175 -109.3165 -1.4029 -3.5444 -1.5889

JOB |

Energies

Energy Value Units
SCF Done: -989.978753158 Eh
Zero-point correction 0.253629 Eh
Thermal correction to Energy 0.270096 Eh
Thermal correction to Enthalpy 0.271040 Eh
Thermal correction to Gibbs Free Energy 0.205588 Eh
Sum of electronic and zero-point Energies -989.725124 Eh
Sum of electronic and thermal Energies -989.708657 Eh
Sum of electronic and thermal Enthalpies -989.707713 Eh
Sum of electronic and thermal Free Energies -989.773165 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8406 5.3734 -2.5968 9.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3131 -132.4175 -109.3165 -1.4029 -3.5444 -1.5889

JOB |

Energies

Energy Value Units
SCF Done: -990.727072754 Eh

Energy Value Units
HF -990.7270728 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0115 5.2413 -2.5266 9.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0796 -134.0428 -110.0249 -1.4355 -3.6194 -1.6300

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