GENERAL INFO

Title: /63 63_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475340
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H46BIN2
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: -1639.90071453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 3.9099 6.4497 7.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2189 -232.9683 -240.6542 -2.2404 2.4730 -6.6564

JOB |

Energies

Energy Value Units
SCF Done: -1639.90071453 Eh
Zero-point correction 0.715546 Eh
Thermal correction to Energy 0.754072 Eh
Thermal correction to Enthalpy 0.755016 Eh
Thermal correction to Gibbs Free Energy 0.643672 Eh
Sum of electronic and zero-point Energies -1639.185169 Eh
Sum of electronic and thermal Energies -1639.146643 Eh
Sum of electronic and thermal Enthalpies -1639.145698 Eh
Sum of electronic and thermal Free Energies -1639.257043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 3.9099 6.4497 7.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2189 -232.9683 -240.6542 -2.2403 2.4730 -6.6564

JOB |

Energies

Energy Value Units
SCF Done: -1641.32443591 Eh

Energy Value Units
HF -1641.3244359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 3.8861 6.2508 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9554 -235.0151 -241.9784 -2.3075 2.5479 -6.9851

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