GENERAL INFO

Title: /74 74_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475609
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3
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: -991.201976855 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7973 2.9982 2.2685 12.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2713 -101.9304 -132.1199 -13.9205 5.1963 -6.1791

JOB |

Energies

Energy Value Units
SCF Done: -991.201976855 Eh
Zero-point correction 0.278636 Eh
Thermal correction to Energy 0.296256 Eh
Thermal correction to Enthalpy 0.297200 Eh
Thermal correction to Gibbs Free Energy 0.228826 Eh
Sum of electronic and zero-point Energies -990.923341 Eh
Sum of electronic and thermal Energies -990.905721 Eh
Sum of electronic and thermal Enthalpies -990.904777 Eh
Sum of electronic and thermal Free Energies -990.973150 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7973 2.9982 2.2685 12.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2713 -101.9304 -132.1199 -13.9205 5.1963 -6.1791

JOB |

Energies

Energy Value Units
SCF Done: -991.953247736 Eh

Energy Value Units
HF -991.9532477 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9348 2.8394 2.0022 12.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1695 -102.4692 -133.0693 -14.5769 5.2314 -6.3365

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