GENERAL INFO

Title: /72 72_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475569
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN3
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: -916.301128727 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8652 6.6007 1.3632 8.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7021 -116.7982 -119.8700 -6.0906 -0.8812 -12.6840

JOB |

Energies

Energy Value Units
SCF Done: -916.301128727 Eh
Zero-point correction 0.282961 Eh
Thermal correction to Energy 0.302086 Eh
Thermal correction to Enthalpy 0.303030 Eh
Thermal correction to Gibbs Free Energy 0.230710 Eh
Sum of electronic and zero-point Energies -916.018167 Eh
Sum of electronic and thermal Energies -915.999043 Eh
Sum of electronic and thermal Enthalpies -915.998098 Eh
Sum of electronic and thermal Free Energies -916.070419 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8652 6.6007 1.3632 8.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7021 -116.7982 -119.8700 -6.0906 -0.8812 -12.6840

JOB |

Energies

Energy Value Units
SCF Done: -916.974979027 Eh

Energy Value Units
HF -916.974979 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8139 6.6332 1.3413 8.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2840 -118.0906 -121.4429 -6.3809 -1.0065 -13.1355

Report data Creative Commons License
This HTML file Creative Commons License