GENERAL INFO

Title: /125 125_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476729
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BIN
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: -810.452704905 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1439 2.8490 2.7487 6.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4719 -109.4909 -111.3686 0.4461 0.7698 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -810.452704905 Eh
Zero-point correction 0.341841 Eh
Thermal correction to Energy 0.359173 Eh
Thermal correction to Enthalpy 0.360117 Eh
Thermal correction to Gibbs Free Energy 0.292149 Eh
Sum of electronic and zero-point Energies -810.110864 Eh
Sum of electronic and thermal Energies -810.093532 Eh
Sum of electronic and thermal Enthalpies -810.092587 Eh
Sum of electronic and thermal Free Energies -810.160556 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1439 2.8490 2.7487 6.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4719 -109.4909 -111.3686 0.4461 0.7698 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -811.012218471 Eh

Energy Value Units
HF -811.0122185 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1706 2.8547 2.7175 6.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0905 -110.1608 -112.1231 0.0442 0.4624 -0.3367

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