GENERAL INFO

Title: /10 10_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474090
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17B2IN3
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: -940.457476204 Eh

Spin

S^2

S**2 before annihilation = 0.8387

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 -6.1733 0.0025 6.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5518 -116.3681 -121.0379 14.3901 0.0076 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -940.457476204 Eh
Zero-point correction 0.271796 Eh
Thermal correction to Energy 0.290424 Eh
Thermal correction to Enthalpy 0.291368 Eh
Thermal correction to Gibbs Free Energy 0.219941 Eh
Sum of electronic and zero-point Energies -940.185680 Eh
Sum of electronic and thermal Energies -940.167052 Eh
Sum of electronic and thermal Enthalpies -940.166108 Eh
Sum of electronic and thermal Free Energies -940.237535 Eh

Spin

S^2

S**2 before annihilation = 0.8387

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 -6.1733 0.0025 6.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5518 -116.3681 -121.0379 14.3901 0.0076 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -941.156041486 Eh

Energy Value Units
HF -941.1560415 Eh

Spin

S^2

S**2 before annihilation = 0.8387

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 -6.0487 0.0026 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9039 -116.4861 -121.5469 14.6647 0.0087 -0.0037

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