GENERAL INFO

Title: /108 108_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476345
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20BIN2O4
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: -1544.08235224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 -6.4484 2.6390 7.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5872 -167.6628 -191.9769 -7.4778 2.6251 -0.7468

JOB |

Energies

Energy Value Units
SCF Done: -1544.08235224 Eh
Zero-point correction 0.385055 Eh
Thermal correction to Energy 0.411808 Eh
Thermal correction to Enthalpy 0.412753 Eh
Thermal correction to Gibbs Free Energy 0.324523 Eh
Sum of electronic and zero-point Energies -1543.697297 Eh
Sum of electronic and thermal Energies -1543.670544 Eh
Sum of electronic and thermal Enthalpies -1543.669600 Eh
Sum of electronic and thermal Free Energies -1543.757829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 -6.4484 2.6390 7.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5873 -167.6628 -191.9769 -7.4778 2.6251 -0.7468

JOB |

Energies

Energy Value Units
SCF Done: -1545.44014208 Eh

Energy Value Units
HF -1545.4401421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 -6.3109 2.5593 7.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6881 -169.0351 -193.8908 -7.2329 2.8269 -0.7474

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