GENERAL INFO

Title: /35 35_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474678
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H18BINO
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: -1262.60700875 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4948 3.9953 3.5933 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2523 -147.5138 -168.1382 -11.2359 2.0144 -0.4623

JOB |

Energies

Energy Value Units
SCF Done: -1262.60700875 Eh
Zero-point correction 0.336952 Eh
Thermal correction to Energy 0.358633 Eh
Thermal correction to Enthalpy 0.359577 Eh
Thermal correction to Gibbs Free Energy 0.277181 Eh
Sum of electronic and zero-point Energies -1262.270057 Eh
Sum of electronic and thermal Energies -1262.248376 Eh
Sum of electronic and thermal Enthalpies -1262.247432 Eh
Sum of electronic and thermal Free Energies -1262.329827 Eh

Spin

S^2

S**2 before annihilation = 0.7857

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4948 3.9953 3.5933 6.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2523 -147.5137 -168.1382 -11.2359 2.0144 -0.4623

JOB |

Energies

Energy Value Units
SCF Done: -1263.64435575 Eh

Energy Value Units
HF -1263.6443558 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4068 4.0069 3.4402 6.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9415 -147.9897 -168.5438 -11.3782 1.8170 -0.2987

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