GENERAL INFO

Title: /138 138_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477007
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C19H35BIN2O2
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: -1326.62245831 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8850 5.7821 -0.9737 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9412 -197.7532 -175.1635 -2.5820 -2.1536 -6.5318

JOB |

Energies

Energy Value Units
SCF Done: -1326.62245831 Eh
Zero-point correction 0.524684 Eh
Thermal correction to Energy 0.554188 Eh
Thermal correction to Enthalpy 0.555132 Eh
Thermal correction to Gibbs Free Energy 0.463936 Eh
Sum of electronic and zero-point Energies -1326.097774 Eh
Sum of electronic and thermal Energies -1326.068270 Eh
Sum of electronic and thermal Enthalpies -1326.067326 Eh
Sum of electronic and thermal Free Energies -1326.158523 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8850 5.7821 -0.9738 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9412 -197.7532 -175.1635 -2.5820 -2.1536 -6.5318

JOB |

Energies

Energy Value Units
SCF Done: -1327.74103446 Eh

Energy Value Units
HF -1327.7410345 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9232 5.9022 -0.9962 6.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5031 -198.3788 -176.0610 -2.4966 -2.1045 -6.1208

Report data Creative Commons License
This HTML file Creative Commons License