GENERAL INFO

Title: /17 17_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474260
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: -1408.91397319 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2788 1.9126 6.1962 7.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5386 -161.5579 -175.4258 -4.9506 -8.6353 -2.4755

JOB |

Energies

Energy Value Units
SCF Done: -1408.91397319 Eh
Zero-point correction 0.336171 Eh
Thermal correction to Energy 0.359484 Eh
Thermal correction to Enthalpy 0.360428 Eh
Thermal correction to Gibbs Free Energy 0.278967 Eh
Sum of electronic and zero-point Energies -1408.577802 Eh
Sum of electronic and thermal Energies -1408.554489 Eh
Sum of electronic and thermal Enthalpies -1408.553545 Eh
Sum of electronic and thermal Free Energies -1408.635006 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2788 1.9126 6.1962 7.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5386 -161.5579 -175.4258 -4.9506 -8.6353 -2.4755

JOB |

Energies

Energy Value Units
SCF Done: -1410.10380854 Eh

Energy Value Units
HF -1410.1038085 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4246 1.8635 6.1609 7.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2836 -161.5900 -176.7435 -4.6178 -8.7867 -2.6183

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