GENERAL INFO

Title: /112 112_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476443
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BIN3
Calculation type: Geometry optimization Minimum
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: -878.193102210 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 8.3921 -3.9990 9.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8410 -103.9857 -124.9372 10.1093 -15.7252 1.0574

JOB |

Energies

Energy Value Units
SCF Done: -878.193102210 Eh
Zero-point correction 0.272715 Eh
Thermal correction to Energy 0.292739 Eh
Thermal correction to Enthalpy 0.293683 Eh
Thermal correction to Gibbs Free Energy 0.218954 Eh
Sum of electronic and zero-point Energies -877.920387 Eh
Sum of electronic and thermal Energies -877.900364 Eh
Sum of electronic and thermal Enthalpies -877.899419 Eh
Sum of electronic and thermal Free Energies -877.974149 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 8.3921 -3.9990 9.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8410 -103.9857 -124.9372 10.1093 -15.7252 1.0574

JOB |

Energies

Energy Value Units
SCF Done: -878.831637402 Eh

Energy Value Units
HF -878.8316374 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 8.3688 -4.0173 9.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2726 -105.0242 -126.4964 10.3553 -16.2306 1.0196

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