GENERAL INFO

Title: /61 61_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475296
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H42BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1599.38453147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 4.3948 -5.8401 7.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6220 -227.1989 -232.6315 3.5717 -1.4660 6.8234

JOB |

Energies

Energy Value Units
SCF Done: -1599.38453147 Eh
Zero-point correction 0.664997 Eh
Thermal correction to Energy 0.700904 Eh
Thermal correction to Enthalpy 0.701848 Eh
Thermal correction to Gibbs Free Energy 0.597653 Eh
Sum of electronic and zero-point Energies -1598.719535 Eh
Sum of electronic and thermal Energies -1598.683628 Eh
Sum of electronic and thermal Enthalpies -1598.682684 Eh
Sum of electronic and thermal Free Energies -1598.786879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 4.3948 -5.8401 7.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6220 -227.1989 -232.6315 3.5717 -1.4660 6.8233

JOB |

Energies

Energy Value Units
SCF Done: -1600.76428983 Eh

Energy Value Units
HF -1600.7642898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 4.3290 -5.7158 7.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9137 -229.2716 -234.1907 3.7015 -1.3956 6.9335

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