GENERAL INFO

Title: /15 15_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474215
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12B2IN4
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: -992.161849125 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9497 6.1271 -1.2188 7.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8720 -112.6200 -121.5806 -3.5336 10.2915 -0.7753

JOB |

Energies

Energy Value Units
SCF Done: -992.161849125 Eh
Zero-point correction 0.227137 Eh
Thermal correction to Energy 0.243888 Eh
Thermal correction to Enthalpy 0.244832 Eh
Thermal correction to Gibbs Free Energy 0.177843 Eh
Sum of electronic and zero-point Energies -991.934712 Eh
Sum of electronic and thermal Energies -991.917961 Eh
Sum of electronic and thermal Enthalpies -991.917017 Eh
Sum of electronic and thermal Free Energies -991.984006 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9497 6.1271 -1.2188 7.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8720 -112.6200 -121.5806 -3.5336 10.2915 -0.7753

JOB |

Energies

Energy Value Units
SCF Done: -992.916420813 Eh

Energy Value Units
HF -992.9164208 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7489 5.9714 -1.3173 7.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3391 -113.1213 -122.5509 -2.9383 9.8444 -0.9085

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