GENERAL INFO

Title: /92 92_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476008
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIN
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: -655.798747924 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6018 3.7829 0.0058 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4819 -90.1664 -87.1073 -7.6015 -0.0269 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -655.798747924 Eh
Zero-point correction 0.265465 Eh
Thermal correction to Energy 0.281371 Eh
Thermal correction to Enthalpy 0.282315 Eh
Thermal correction to Gibbs Free Energy 0.216576 Eh
Sum of electronic and zero-point Energies -655.533283 Eh
Sum of electronic and thermal Energies -655.517377 Eh
Sum of electronic and thermal Enthalpies -655.516433 Eh
Sum of electronic and thermal Free Energies -655.582172 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6018 3.7829 0.0058 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4819 -90.1664 -87.1073 -7.6015 -0.0269 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -656.198461161 Eh

Energy Value Units
HF -656.1984612 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5442 3.5755 0.0055 6.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3006 -90.8269 -87.9864 -7.3469 -0.0272 -0.0159

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