GENERAL INFO

Title: /66 66_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475412
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BIN2
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: -976.287302971 Eh

Spin

S^2

S**2 before annihilation = 0.7874

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9673 -5.0137 1.4979 7.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3082 -117.8764 -120.0989 -14.4654 3.4321 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -976.287302971 Eh
Zero-point correction 0.306795 Eh
Thermal correction to Energy 0.325750 Eh
Thermal correction to Enthalpy 0.326694 Eh
Thermal correction to Gibbs Free Energy 0.252742 Eh
Sum of electronic and zero-point Energies -975.980508 Eh
Sum of electronic and thermal Energies -975.961553 Eh
Sum of electronic and thermal Enthalpies -975.960609 Eh
Sum of electronic and thermal Free Energies -976.034561 Eh

Spin

S^2

S**2 before annihilation = 0.7874

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9673 -5.0137 1.4979 7.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3082 -117.8764 -120.0989 -14.4654 3.4321 2.9156

JOB |

Energies

Energy Value Units
SCF Done: -977.019639956 Eh

Energy Value Units
HF -977.01964 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8763 -4.8708 1.4434 7.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3202 -118.6010 -121.1246 -14.4646 3.3799 2.8276

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