GENERAL INFO

Title: /68 68_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475457
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H53BFN2
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: -1598.39988437 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2357 0.5883 0.6623 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9210 -235.3049 -238.8151 -0.8580 0.1932 -3.7859

JOB |

Energies

Energy Value Units
SCF Done: -1598.39988437 Eh
Zero-point correction 0.821399 Eh
Thermal correction to Energy 0.863086 Eh
Thermal correction to Enthalpy 0.864030 Eh
Thermal correction to Gibbs Free Energy 0.751430 Eh
Sum of electronic and zero-point Energies -1597.578485 Eh
Sum of electronic and thermal Energies -1597.536799 Eh
Sum of electronic and thermal Enthalpies -1597.535855 Eh
Sum of electronic and thermal Free Energies -1597.648455 Eh

Spin

S^2

S**2 before annihilation = 0.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2357 0.5883 0.6623 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9211 -235.3048 -238.8151 -0.8581 0.1933 -3.7859

JOB |

Energies

Energy Value Units
SCF Done: -1600.09663685 Eh

Energy Value Units
HF -1600.0966368 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2795 0.5286 0.7002 0.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7996 -236.8532 -240.3444 -1.1544 0.3327 -3.8779

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