GENERAL INFO

Title: /58 58_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475219
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BINO2
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: -958.441814257 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8287 4.7906 0.0038 6.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9086 -122.6185 -112.0330 -2.6491 -0.0069 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -958.441814257 Eh
Zero-point correction 0.301264 Eh
Thermal correction to Energy 0.322870 Eh
Thermal correction to Enthalpy 0.323814 Eh
Thermal correction to Gibbs Free Energy 0.245079 Eh
Sum of electronic and zero-point Energies -958.140550 Eh
Sum of electronic and thermal Energies -958.118945 Eh
Sum of electronic and thermal Enthalpies -958.118000 Eh
Sum of electronic and thermal Free Energies -958.196735 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8287 4.7906 0.0038 6.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9086 -122.6185 -112.0330 -2.6491 -0.0069 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -959.171898711 Eh

Energy Value Units
HF -959.1718987 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1067 4.8070 0.0035 6.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6519 -123.8026 -112.8743 -2.6331 -0.0073 -0.0163

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