GENERAL INFO

Title: /129 129_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476805
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H37BIN2
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: -1710.50548115 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9986 1.9810 4.6570 7.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4160 -233.4930 -245.5156 1.8736 14.4435 -3.4250

JOB |

Energies

Energy Value Units
SCF Done: -1710.50548115 Eh
Zero-point correction 0.624282 Eh
Thermal correction to Energy 0.660668 Eh
Thermal correction to Enthalpy 0.661612 Eh
Thermal correction to Gibbs Free Energy 0.547637 Eh
Sum of electronic and zero-point Energies -1709.881199 Eh
Sum of electronic and thermal Energies -1709.844813 Eh
Sum of electronic and thermal Enthalpies -1709.843869 Eh
Sum of electronic and thermal Free Energies -1709.957844 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9986 1.9810 4.6570 7.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4160 -233.4930 -245.5156 1.8735 14.4434 -3.4251

JOB |

Energies

Energy Value Units
SCF Done: -1711.99954943 Eh

Energy Value Units
HF -1711.9995494 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9798 1.9705 4.5271 7.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8964 -234.5734 -246.4056 2.0424 14.5608 -3.3287

Report data Creative Commons License
This HTML file Creative Commons License