GENERAL INFO

Title: /16 16_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474242
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BINO
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: -996.187558266 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8246 9.8856 0.2486 10.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0650 -127.5359 -125.3503 -30.3301 -5.2045 -3.4777

JOB |

Energies

Energy Value Units
SCF Done: -996.187558266 Eh
Zero-point correction 0.291417 Eh
Thermal correction to Energy 0.312392 Eh
Thermal correction to Enthalpy 0.313337 Eh
Thermal correction to Gibbs Free Energy 0.231743 Eh
Sum of electronic and zero-point Energies -995.896141 Eh
Sum of electronic and thermal Energies -995.875166 Eh
Sum of electronic and thermal Enthalpies -995.874222 Eh
Sum of electronic and thermal Free Energies -995.955815 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8246 9.8856 0.2486 10.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0650 -127.5359 -125.3503 -30.3301 -5.2044 -3.4777

JOB |

Energies

Energy Value Units
SCF Done: -996.950690366 Eh

Energy Value Units
HF -996.9506904 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7233 9.9259 0.2589 10.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1158 -129.0203 -125.9006 -31.2313 -5.3681 -3.6148

Report data Creative Commons License
This HTML file Creative Commons License