GENERAL INFO

Title: /79 79_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475698
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H26BIN3
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: -997.278786336 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3777 -0.2370 0.6190 0.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5581 -134.1237 -128.8797 -9.4378 0.3551 0.9531

JOB |

Energies

Energy Value Units
SCF Done: -997.278786336 Eh
Zero-point correction 0.384764 Eh
Thermal correction to Energy 0.407597 Eh
Thermal correction to Enthalpy 0.408541 Eh
Thermal correction to Gibbs Free Energy 0.330998 Eh
Sum of electronic and zero-point Energies -996.894022 Eh
Sum of electronic and thermal Energies -996.871189 Eh
Sum of electronic and thermal Enthalpies -996.870245 Eh
Sum of electronic and thermal Free Energies -996.947788 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3777 -0.2370 0.6190 0.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5581 -134.1237 -128.8797 -9.4378 0.3551 0.9531

JOB |

Energies

Energy Value Units
SCF Done: -998.041044322 Eh

Energy Value Units
HF -998.0410443 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -0.0709 0.6324 0.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7186 -135.5156 -130.1878 -9.4764 0.5776 0.8391

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