GENERAL INFO

Title: /107 107_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476330
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H28BIN3O
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: -1568.38994398 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 -3.2774 -5.0467 6.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6193 -218.0252 -204.4107 4.8438 0.4004 -4.9663

JOB |

Energies

Energy Value Units
SCF Done: -1568.38994398 Eh
Zero-point correction 0.493541 Eh
Thermal correction to Energy 0.523218 Eh
Thermal correction to Enthalpy 0.524163 Eh
Thermal correction to Gibbs Free Energy 0.427709 Eh
Sum of electronic and zero-point Energies -1567.896403 Eh
Sum of electronic and thermal Energies -1567.866725 Eh
Sum of electronic and thermal Enthalpies -1567.865781 Eh
Sum of electronic and thermal Free Energies -1567.962235 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 -3.2774 -5.0467 6.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6193 -218.0252 -204.4107 4.8438 0.4004 -4.9663

JOB |

Energies

Energy Value Units
SCF Done: -1569.74963903 Eh

Energy Value Units
HF -1569.749639 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 -3.2090 -5.0321 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1932 -218.3558 -205.5479 4.9612 0.7126 -4.9330

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