GENERAL INFO

Title: /105 105_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476295
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BINO2
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: -1185.46743333 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1463 3.7870 -5.0097 7.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9483 -128.6328 -150.9381 -3.4105 5.4825 4.8342

JOB |

Energies

Energy Value Units
SCF Done: -1185.46743333 Eh
Zero-point correction 0.319475 Eh
Thermal correction to Energy 0.341357 Eh
Thermal correction to Enthalpy 0.342301 Eh
Thermal correction to Gibbs Free Energy 0.264675 Eh
Sum of electronic and zero-point Energies -1185.147958 Eh
Sum of electronic and thermal Energies -1185.126076 Eh
Sum of electronic and thermal Enthalpies -1185.125132 Eh
Sum of electronic and thermal Free Energies -1185.202759 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1463 3.7870 -5.0097 7.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9483 -128.6327 -150.9381 -3.4105 5.4825 4.8342

JOB |

Energies

Energy Value Units
SCF Done: -1186.43219038 Eh

Energy Value Units
HF -1186.4321904 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3074 3.7457 -4.9523 7.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6751 -129.6824 -152.5884 -3.8123 5.5153 4.9405

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