GENERAL INFO

Title: /119 119_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476597
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H29BIN3P
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: -1226.03103762 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4448 -0.2569 3.7792 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0804 -128.1737 -136.1403 0.3137 0.3290 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1226.03103762 Eh
Zero-point correction 0.394930 Eh
Thermal correction to Energy 0.420220 Eh
Thermal correction to Enthalpy 0.421165 Eh
Thermal correction to Gibbs Free Energy 0.335684 Eh
Sum of electronic and zero-point Energies -1225.636108 Eh
Sum of electronic and thermal Energies -1225.610817 Eh
Sum of electronic and thermal Enthalpies -1225.609873 Eh
Sum of electronic and thermal Free Energies -1225.695354 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4448 -0.2569 3.7792 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0804 -128.1737 -136.1403 0.3137 0.3290 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1226.81323962 Eh

Energy Value Units
HF -1226.8132396 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2682 -0.2158 3.7222 4.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3079 -129.3488 -137.0129 0.2135 0.3028 -0.1477

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