GENERAL INFO

Title: /4 4_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474781
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H12BIN3O2
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: -1215.13129155 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2504 -5.2523 -2.0432 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0698 -143.5919 -133.6926 19.5348 -0.8425 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -1215.13129155 Eh
Zero-point correction 0.248727 Eh
Thermal correction to Energy 0.269500 Eh
Thermal correction to Enthalpy 0.270444 Eh
Thermal correction to Gibbs Free Energy 0.192697 Eh
Sum of electronic and zero-point Energies -1214.882565 Eh
Sum of electronic and thermal Energies -1214.861792 Eh
Sum of electronic and thermal Enthalpies -1214.860848 Eh
Sum of electronic and thermal Free Energies -1214.938595 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2504 -5.2523 -2.0432 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0698 -143.5919 -133.6926 19.5348 -0.8425 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -1216.13782955 Eh

Energy Value Units
HF -1216.1378296 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3860 -5.1596 -2.0000 10.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9357 -144.9996 -133.8754 19.7843 -0.8986 6.0216

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