GENERAL INFO

Title: /68 68_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475455
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C41H58BFIN2
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: -2127.52397064 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8496 -4.6825 1.7634 5.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9061 -291.9787 -297.8403 4.5637 -1.3060 3.1521

JOB |

Energies

Energy Value Units
SCF Done: -2127.52397064 Eh
Zero-point correction 0.913671 Eh
Thermal correction to Energy 0.963024 Eh
Thermal correction to Enthalpy 0.963968 Eh
Thermal correction to Gibbs Free Energy 0.832166 Eh
Sum of electronic and zero-point Energies -2126.610300 Eh
Sum of electronic and thermal Energies -2126.560946 Eh
Sum of electronic and thermal Enthalpies -2126.560002 Eh
Sum of electronic and thermal Free Energies -2126.691804 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8496 -4.6825 1.7634 5.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9060 -291.9786 -297.8403 4.5638 -1.3060 3.1521

JOB |

Energies

Energy Value Units
SCF Done: -2129.47436244 Eh

Energy Value Units
HF -2129.4743624 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7019 -4.5879 1.8185 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0896 -294.2571 -299.6455 4.5409 -1.6228 3.2564

Report data Creative Commons License
This HTML file Creative Commons License