GENERAL INFO

Title: /70 70_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475522
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2
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: -859.687664869 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2034 2.3130 -0.6842 5.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -107.1312 -110.2542 -2.5384 1.2287 -6.3703

JOB |

Energies

Energy Value Units
SCF Done: -859.687664869 Eh
Zero-point correction 0.240742 Eh
Thermal correction to Energy 0.256410 Eh
Thermal correction to Enthalpy 0.257354 Eh
Thermal correction to Gibbs Free Energy 0.194206 Eh
Sum of electronic and zero-point Energies -859.446923 Eh
Sum of electronic and thermal Energies -859.431255 Eh
Sum of electronic and thermal Enthalpies -859.430311 Eh
Sum of electronic and thermal Free Energies -859.493459 Eh

Spin

S^2

S**2 before annihilation = 0.7736

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2034 2.3130 -0.6842 5.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -107.1312 -110.2542 -2.5384 1.2287 -6.3703

JOB |

Energies

Energy Value Units
SCF Done: -860.297952164 Eh

Energy Value Units
HF -860.2979522 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6224 2.8630 -0.5892 6.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7511 -106.6445 -110.6245 -2.1433 0.7584 -6.4677

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