GENERAL INFO

Title: /95 95_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476073
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BINO
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: -959.324380007 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5494 -3.2147 -1.3832 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2018 -114.6863 -125.3154 1.0474 -8.0345 1.4079

JOB |

Energies

Energy Value Units
SCF Done: -959.324380007 Eh
Zero-point correction 0.317595 Eh
Thermal correction to Energy 0.334310 Eh
Thermal correction to Enthalpy 0.335254 Eh
Thermal correction to Gibbs Free Energy 0.268783 Eh
Sum of electronic and zero-point Energies -959.006785 Eh
Sum of electronic and thermal Energies -958.990070 Eh
Sum of electronic and thermal Enthalpies -958.989126 Eh
Sum of electronic and thermal Free Energies -959.055597 Eh

Spin

S^2

S**2 before annihilation = 0.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5494 -3.2147 -1.3832 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2017 -114.6863 -125.3154 1.0474 -8.0345 1.4078

JOB |

Energies

Energy Value Units
SCF Done: -960.045063600 Eh

Energy Value Units
HF -960.0450636 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4783 -3.2397 -1.4930 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5129 -115.1421 -125.8484 1.0214 -7.8469 1.2656

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