GENERAL INFO

Title: /17 17_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474259
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H16BIN3O
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: -1408.94116733 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4786 0.7929 -1.5515 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9558 -160.7230 -177.6471 5.7953 -13.1571 7.0488

JOB |

Energies

Energy Value Units
SCF Done: -1408.94116733 Eh
Zero-point correction 0.336857 Eh
Thermal correction to Energy 0.359558 Eh
Thermal correction to Enthalpy 0.360502 Eh
Thermal correction to Gibbs Free Energy 0.279838 Eh
Sum of electronic and zero-point Energies -1408.604310 Eh
Sum of electronic and thermal Energies -1408.581609 Eh
Sum of electronic and thermal Enthalpies -1408.580665 Eh
Sum of electronic and thermal Free Energies -1408.661330 Eh

Spin

S^2

S**2 before annihilation = 0.7883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4786 0.7929 -1.5515 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9558 -160.7230 -177.6471 5.7953 -13.1571 7.0488

JOB |

Energies

Energy Value Units
SCF Done: -1410.12918958 Eh

Energy Value Units
HF -1410.1291896 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5248 0.8526 -1.6834 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8834 -160.4646 -178.1882 5.8197 -13.5068 7.4461

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