GENERAL INFO

Title: /80 80_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475742
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BIN2
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: -863.375514395 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9656 -3.9363 -0.0170 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9224 -109.2302 -107.0866 9.0709 0.6698 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -863.375514395 Eh
Zero-point correction 0.311747 Eh
Thermal correction to Energy 0.329399 Eh
Thermal correction to Enthalpy 0.330344 Eh
Thermal correction to Gibbs Free Energy 0.262165 Eh
Sum of electronic and zero-point Energies -863.063767 Eh
Sum of electronic and thermal Energies -863.046115 Eh
Sum of electronic and thermal Enthalpies -863.045171 Eh
Sum of electronic and thermal Free Energies -863.113349 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9656 -3.9363 -0.0170 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9224 -109.2302 -107.0866 9.0709 0.6698 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -863.993193724 Eh

Energy Value Units
HF -863.9931937 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9926 -3.7001 -0.0164 4.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5320 -110.2004 -107.9497 8.6232 0.7000 0.0186

Report data Creative Commons License
This HTML file Creative Commons License