GENERAL INFO

Title: /81 81_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475762
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: -859.720907194 Eh

Spin

S^2

S**2 before annihilation = 0.7881

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8568 4.7574 0.0004 8.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6728 -109.1487 -98.5819 14.2410 0.0006 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -859.720907194 Eh
Zero-point correction 0.243043 Eh
Thermal correction to Energy 0.258327 Eh
Thermal correction to Enthalpy 0.259271 Eh
Thermal correction to Gibbs Free Energy 0.196131 Eh
Sum of electronic and zero-point Energies -859.477865 Eh
Sum of electronic and thermal Energies -859.462580 Eh
Sum of electronic and thermal Enthalpies -859.461636 Eh
Sum of electronic and thermal Free Energies -859.524776 Eh

Spin

S^2

S**2 before annihilation = 0.7881

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8568 4.7574 0.0004 8.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6728 -109.1487 -98.5819 14.2410 0.0006 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -860.333857410 Eh

Energy Value Units
HF -860.3338574 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6749 4.6337 0.0004 8.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7671 -110.0796 -99.3864 14.2659 0.0006 -0.0014

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