GENERAL INFO

Title: /100 100_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474110
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIO3P
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: -1167.76954229 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 2.1508 3.1042 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2295 -108.2386 -110.5788 0.3533 -0.7008 -2.4607

JOB |

Energies

Energy Value Units
SCF Done: -1167.76954229 Eh
Zero-point correction 0.273140 Eh
Thermal correction to Energy 0.294323 Eh
Thermal correction to Enthalpy 0.295267 Eh
Thermal correction to Gibbs Free Energy 0.216326 Eh
Sum of electronic and zero-point Energies -1167.496402 Eh
Sum of electronic and thermal Energies -1167.475220 Eh
Sum of electronic and thermal Enthalpies -1167.474275 Eh
Sum of electronic and thermal Free Energies -1167.553216 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 2.1508 3.1042 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2295 -108.2386 -110.5788 0.3533 -0.7008 -2.4607

JOB |

Energies

Energy Value Units
SCF Done: -1168.52542906 Eh

Energy Value Units
HF -1168.5254291 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 2.1723 2.9674 3.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3949 -109.1241 -111.1792 0.1301 -0.6327 -2.3982

Report data Creative Commons License
This HTML file Creative Commons License