GENERAL INFO

Title: /96 96_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476083
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H26BINO
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: -924.899295668 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4576 -3.9873 -1.2485 8.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3011 -127.5143 -121.1672 -2.6096 -2.7972 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -924.899295668 Eh
Zero-point correction 0.373484 Eh
Thermal correction to Energy 0.394188 Eh
Thermal correction to Enthalpy 0.395132 Eh
Thermal correction to Gibbs Free Energy 0.314949 Eh
Sum of electronic and zero-point Energies -924.525812 Eh
Sum of electronic and thermal Energies -924.505108 Eh
Sum of electronic and thermal Enthalpies -924.504164 Eh
Sum of electronic and thermal Free Energies -924.584347 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4576 -3.9873 -1.2485 8.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3011 -127.5143 -121.1672 -2.6096 -2.7972 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -925.585242114 Eh

Energy Value Units
HF -925.5852421 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3773 -3.8163 -1.2291 8.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6858 -128.0048 -121.9576 -2.6797 -2.8637 -0.8377

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