GENERAL INFO

Title: /27 27_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474476
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H15BIN4
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: -1273.68438817 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 2.7371 0.0374 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3045 -138.5912 -166.8252 -7.3581 -14.7196 5.8977

JOB |

Energies

Energy Value Units
SCF Done: -1273.68438817 Eh
Zero-point correction 0.309527 Eh
Thermal correction to Energy 0.330038 Eh
Thermal correction to Enthalpy 0.330983 Eh
Thermal correction to Gibbs Free Energy 0.255553 Eh
Sum of electronic and zero-point Energies -1273.374861 Eh
Sum of electronic and thermal Energies -1273.354350 Eh
Sum of electronic and thermal Enthalpies -1273.353406 Eh
Sum of electronic and thermal Free Energies -1273.428835 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 2.7371 0.0374 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3045 -138.5912 -166.8252 -7.3581 -14.7196 5.8977

JOB |

Energies

Energy Value Units
SCF Done: -1274.72899409 Eh

Energy Value Units
HF -1274.7289941 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2906 2.6396 0.0155 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4425 -139.1770 -167.8890 -7.7939 -14.7720 5.8254

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