GENERAL INFO

Title: /37 38_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474718
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H20BIN3
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: -1107.76455131 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 -0.1074 3.8705 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2807 -137.0583 -149.4334 4.1059 -3.9207 2.4215

JOB |

Energies

Energy Value Units
SCF Done: -1107.76455131 Eh
Zero-point correction 0.334884 Eh
Thermal correction to Energy 0.355641 Eh
Thermal correction to Enthalpy 0.356585 Eh
Thermal correction to Gibbs Free Energy 0.282039 Eh
Sum of electronic and zero-point Energies -1107.429667 Eh
Sum of electronic and thermal Energies -1107.408910 Eh
Sum of electronic and thermal Enthalpies -1107.407966 Eh
Sum of electronic and thermal Free Energies -1107.482513 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 -0.1074 3.8705 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2808 -137.0584 -149.4334 4.1059 -3.9207 2.4215

JOB |

Energies

Energy Value Units
SCF Done: -1108.63784301 Eh

Energy Value Units
HF -1108.637843 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2495 -0.1394 3.8015 4.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4162 -137.7138 -149.9701 4.0596 -3.7751 2.4459

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