GENERAL INFO

Title: /26 26_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474460
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H11BIN4
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: -966.667812532 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9802 0.6956 -0.0059 8.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8470 -125.6193 -111.8074 3.8968 0.0124 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -966.667812532 Eh
Zero-point correction 0.212683 Eh
Thermal correction to Energy 0.227861 Eh
Thermal correction to Enthalpy 0.228805 Eh
Thermal correction to Gibbs Free Energy 0.164463 Eh
Sum of electronic and zero-point Energies -966.455129 Eh
Sum of electronic and thermal Energies -966.439952 Eh
Sum of electronic and thermal Enthalpies -966.439008 Eh
Sum of electronic and thermal Free Energies -966.503350 Eh

Spin

S^2

S**2 before annihilation = 0.7700

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9802 0.6956 -0.0059 8.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8470 -125.6193 -111.8074 3.8968 0.0125 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -967.398136134 Eh

Energy Value Units
HF -967.3981361 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5508 0.8502 -0.0059 7.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4768 -126.7260 -112.5611 4.2256 0.0138 -0.0580

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