GENERAL INFO

Title: /125 125_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476727
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.187601177 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6390 6.4131 -0.6397 6.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1371 -115.7688 -113.0752 -2.3715 3.5433 0.6841

JOB |

Energies

Energy Value Units
SCF Done: -884.187601177 Eh
Zero-point correction 0.312040 Eh
Thermal correction to Energy 0.328527 Eh
Thermal correction to Enthalpy 0.329471 Eh
Thermal correction to Gibbs Free Energy 0.262055 Eh
Sum of electronic and zero-point Energies -883.875561 Eh
Sum of electronic and thermal Energies -883.859075 Eh
Sum of electronic and thermal Enthalpies -883.858130 Eh
Sum of electronic and thermal Free Energies -883.925546 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6390 6.4131 -0.6397 6.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1371 -115.7688 -113.0752 -2.3715 3.5433 0.6841

JOB |

Energies

Energy Value Units
SCF Done: -884.818644194 Eh

Energy Value Units
HF -884.8186442 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5232 6.4184 -0.6189 6.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5237 -116.8150 -113.4536 -2.2648 3.5825 0.7536

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