GENERAL INFO

Title: /20 20_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474350
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BIN3
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: -915.031874443 Eh

Spin

S^2

S**2 before annihilation = 0.8187

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7031 -5.1925 -0.0073 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0856 -103.7155 -116.5323 11.9292 -0.0300 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -915.031874443 Eh
Zero-point correction 0.259319 Eh
Thermal correction to Energy 0.275519 Eh
Thermal correction to Enthalpy 0.276463 Eh
Thermal correction to Gibbs Free Energy 0.212180 Eh
Sum of electronic and zero-point Energies -914.772555 Eh
Sum of electronic and thermal Energies -914.756356 Eh
Sum of electronic and thermal Enthalpies -914.755412 Eh
Sum of electronic and thermal Free Energies -914.819694 Eh

Spin

S^2

S**2 before annihilation = 0.8187

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7031 -5.1925 -0.0073 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0856 -103.7156 -116.5323 11.9292 -0.0300 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -915.707051472 Eh

Energy Value Units
HF -915.7070515 Eh

Spin

S^2

S**2 before annihilation = 0.8190

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 -5.0589 -0.0074 5.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2357 -103.4754 -117.3210 12.1414 -0.0333 0.0083

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