GENERAL INFO

Title: /111 111_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476420
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H29BIN2
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: -1515.32957917 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4786 1.2024 3.3671 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9699 -201.9929 -204.0420 10.5524 7.8119 -1.9316

JOB |

Energies

Energy Value Units
SCF Done: -1515.32957917 Eh
Zero-point correction 0.504224 Eh
Thermal correction to Energy 0.534023 Eh
Thermal correction to Enthalpy 0.534967 Eh
Thermal correction to Gibbs Free Energy 0.440626 Eh
Sum of electronic and zero-point Energies -1514.825356 Eh
Sum of electronic and thermal Energies -1514.795556 Eh
Sum of electronic and thermal Enthalpies -1514.794612 Eh
Sum of electronic and thermal Free Energies -1514.888953 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4786 1.2024 3.3671 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9698 -201.9929 -204.0420 10.5524 7.8120 -1.9316

JOB |

Energies

Energy Value Units
SCF Done: -1516.62072994 Eh

Energy Value Units
HF -1516.6207299 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 1.1694 3.3589 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9889 -203.1811 -205.0218 10.3275 7.9847 -1.8871

Report data Creative Commons License
This HTML file Creative Commons License