GENERAL INFO

Title: /27 27_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477232
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN4
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: -1199.97736463 Eh

Spin

S^2

S**2 before annihilation = 0.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1598 0.3503 0.4872 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2396 -134.5686 -149.4059 16.3746 -0.2024 -1.8982

JOB |

Energies

Energy Value Units
SCF Done: -1199.97736463 Eh
Zero-point correction 0.340099 Eh
Thermal correction to Energy 0.361869 Eh
Thermal correction to Enthalpy 0.362813 Eh
Thermal correction to Gibbs Free Energy 0.283231 Eh
Sum of electronic and zero-point Energies -1199.637266 Eh
Sum of electronic and thermal Energies -1199.615495 Eh
Sum of electronic and thermal Enthalpies -1199.614551 Eh
Sum of electronic and thermal Free Energies -1199.694134 Eh

Spin

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1598 0.3503 0.4872 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2395 -134.5686 -149.4059 16.3746 -0.2024 -1.8982

JOB |

Energies

Energy Value Units
SCF Done: -1200.94902041 Eh

Energy Value Units
HF -1200.9490204 Eh

Spin

S^2

S**2 before annihilation = 0.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9166 0.2503 0.5315 2.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1971 -135.6548 -150.1677 16.4838 -0.0230 -1.8022

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