GENERAL INFO

Title: /46 46_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474927
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H15BIN2
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: -1011.99334685 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2075 -5.6299 3.7904 7.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0709 -117.6283 -129.6888 3.4934 -2.9641 -14.8424

JOB |

Energies

Energy Value Units
SCF Done: -1011.99334685 Eh
Zero-point correction 0.271028 Eh
Thermal correction to Energy 0.288621 Eh
Thermal correction to Enthalpy 0.289565 Eh
Thermal correction to Gibbs Free Energy 0.220642 Eh
Sum of electronic and zero-point Energies -1011.722319 Eh
Sum of electronic and thermal Energies -1011.704726 Eh
Sum of electronic and thermal Enthalpies -1011.703782 Eh
Sum of electronic and thermal Free Energies -1011.772704 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2075 -5.6299 3.7904 7.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0708 -117.6283 -129.6888 3.4934 -2.9641 -14.8424

JOB |

Energies

Energy Value Units
SCF Done: -1012.76091810 Eh

Energy Value Units
HF -1012.7609181 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2622 -5.3802 3.7630 7.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9277 -118.0555 -130.5070 3.2268 -3.1397 -14.6422

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