GENERAL INFO

Title: /99 99_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476150
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BIN2
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: -937.026426728 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5952 -0.0082 -0.4030 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3609 -124.6207 -118.5657 0.2146 3.6639 8.2730

JOB |

Energies

Energy Value Units
SCF Done: -937.026426728 Eh
Zero-point correction 0.276421 Eh
Thermal correction to Energy 0.293557 Eh
Thermal correction to Enthalpy 0.294501 Eh
Thermal correction to Gibbs Free Energy 0.228455 Eh
Sum of electronic and zero-point Energies -936.750006 Eh
Sum of electronic and thermal Energies -936.732870 Eh
Sum of electronic and thermal Enthalpies -936.731926 Eh
Sum of electronic and thermal Free Energies -936.797971 Eh

Spin

S^2

S**2 before annihilation = 0.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5952 -0.0082 -0.4030 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3609 -124.6207 -118.5657 0.2146 3.6639 8.2730

JOB |

Energies

Energy Value Units
SCF Done: -937.715710880 Eh

Energy Value Units
HF -937.7157109 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5732 -0.5208 -0.1495 8.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3088 -125.0282 -118.9080 0.9616 4.1953 8.1397

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