GENERAL INFO

Title: /105 105_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476277
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BINO2
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: -1111.78126673 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1829 4.4162 0.0077 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3917 -121.6901 -126.3996 11.6941 -0.0743 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1111.78126673 Eh
Zero-point correction 0.347635 Eh
Thermal correction to Energy 0.372075 Eh
Thermal correction to Enthalpy 0.373019 Eh
Thermal correction to Gibbs Free Energy 0.283383 Eh
Sum of electronic and zero-point Energies -1111.433631 Eh
Sum of electronic and thermal Energies -1111.409192 Eh
Sum of electronic and thermal Enthalpies -1111.408248 Eh
Sum of electronic and thermal Free Energies -1111.497884 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1830 4.4162 0.0077 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3916 -121.6901 -126.3996 11.6941 -0.0743 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1112.67259818 Eh

Energy Value Units
HF -1112.6725982 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2561 4.4392 0.0077 6.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5023 -122.5015 -127.9788 12.2197 -0.0756 0.0094

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