GENERAL INFO

Title: /23 23_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474384
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H18BIN
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: -1263.65680169 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3947 0.2537 -6.3345 8.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8632 -157.6158 -171.0550 -3.8183 -8.5274 6.6373

JOB |

Energies

Energy Value Units
SCF Done: -1263.65680169 Eh
Zero-point correction 0.349286 Eh
Thermal correction to Energy 0.371163 Eh
Thermal correction to Enthalpy 0.372108 Eh
Thermal correction to Gibbs Free Energy 0.293921 Eh
Sum of electronic and zero-point Energies -1263.307515 Eh
Sum of electronic and thermal Energies -1263.285638 Eh
Sum of electronic and thermal Enthalpies -1263.284694 Eh
Sum of electronic and thermal Free Energies -1263.362881 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3947 0.2537 -6.3345 8.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8632 -157.6158 -171.0550 -3.8183 -8.5274 6.6373

JOB |

Energies

Energy Value Units
SCF Done: -1264.67858401 Eh

Energy Value Units
HF -1264.678584 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2875 0.3455 -6.2328 8.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7720 -158.2606 -172.2807 -3.9659 -8.7617 6.9452

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