GENERAL INFO

Title: /111 111_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476421
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: -1515.35136379 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5009 -7.0368 -0.6396 7.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5818 -191.2033 -204.7549 24.1120 7.9190 6.8261

JOB |

Energies

Energy Value Units
SCF Done: -1515.35136379 Eh
Zero-point correction 0.502734 Eh
Thermal correction to Energy 0.533563 Eh
Thermal correction to Enthalpy 0.534507 Eh
Thermal correction to Gibbs Free Energy 0.435407 Eh
Sum of electronic and zero-point Energies -1514.848630 Eh
Sum of electronic and thermal Energies -1514.817801 Eh
Sum of electronic and thermal Enthalpies -1514.816857 Eh
Sum of electronic and thermal Free Energies -1514.915957 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5009 -7.0368 -0.6396 7.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5818 -191.2032 -204.7549 24.1120 7.9190 6.8261

JOB |

Energies

Energy Value Units
SCF Done: -1516.64045777 Eh

Energy Value Units
HF -1516.6404578 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5636 -6.9143 -0.7116 7.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2681 -192.5448 -205.9203 23.7849 8.4774 6.7059

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