GENERAL INFO

Title: /64 64_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475368
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BINO2
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: -1030.89735491 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1983 3.1474 0.0888 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2242 -106.9531 -118.1098 -9.8411 0.4502 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -1030.89735491 Eh
Zero-point correction 0.252209 Eh
Thermal correction to Energy 0.269110 Eh
Thermal correction to Enthalpy 0.270054 Eh
Thermal correction to Gibbs Free Energy 0.199902 Eh
Sum of electronic and zero-point Energies -1030.645146 Eh
Sum of electronic and thermal Energies -1030.628245 Eh
Sum of electronic and thermal Enthalpies -1030.627301 Eh
Sum of electronic and thermal Free Energies -1030.697453 Eh

Spin

S^2

S**2 before annihilation = 0.7916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1983 3.1474 0.0888 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2242 -106.9531 -118.1098 -9.8412 0.4502 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -1031.70263130 Eh

Energy Value Units
HF -1031.7026313 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1054 3.3276 0.0706 7.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1754 -108.0512 -118.2166 -10.6592 0.5179 0.2893

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