GENERAL INFO

Title: /84 84_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475818
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BIN4
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: -817.556197885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3938 1.2098 0.2088 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4540 -105.6717 -93.8429 8.9334 -0.7509 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -817.556197885 Eh
Zero-point correction 0.246445 Eh
Thermal correction to Energy 0.261885 Eh
Thermal correction to Enthalpy 0.262829 Eh
Thermal correction to Gibbs Free Energy 0.202751 Eh
Sum of electronic and zero-point Energies -817.309752 Eh
Sum of electronic and thermal Energies -817.294313 Eh
Sum of electronic and thermal Enthalpies -817.293369 Eh
Sum of electronic and thermal Free Energies -817.353447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3938 1.2098 0.2088 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4540 -105.6717 -93.8429 8.9334 -0.7509 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -818.126003912 Eh

Energy Value Units
HF -818.1260039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2891 1.2425 0.1862 7.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4728 -107.1607 -94.6808 9.0882 -0.6299 -1.5416

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