GENERAL INFO

Title: /107 107_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476329
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: -1568.39185935 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 0.6970 3.0318 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2551 -201.2421 -211.7284 9.2483 1.6841 9.4330

JOB |

Energies

Energy Value Units
SCF Done: -1568.39185935 Eh
Zero-point correction 0.492777 Eh
Thermal correction to Energy 0.522656 Eh
Thermal correction to Enthalpy 0.523600 Eh
Thermal correction to Gibbs Free Energy 0.425950 Eh
Sum of electronic and zero-point Energies -1567.899083 Eh
Sum of electronic and thermal Energies -1567.869203 Eh
Sum of electronic and thermal Enthalpies -1567.868259 Eh
Sum of electronic and thermal Free Energies -1567.965909 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 0.6970 3.0318 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2551 -201.2421 -211.7284 9.2483 1.6841 9.4330

JOB |

Energies

Energy Value Units
SCF Done: -1569.75346634 Eh

Energy Value Units
HF -1569.7534663 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5959 0.6922 3.0267 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1834 -202.0537 -212.5751 9.6902 2.0734 9.0996

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