GENERAL INFO

Title: /60 60_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475270
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H26BIN2
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: -1094.88515826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3129 5.5740 -0.7175 8.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0267 -151.0808 -146.9464 0.3174 -6.6335 -5.9469

JOB |

Energies

Energy Value Units
SCF Done: -1094.88515826 Eh
Zero-point correction 0.407636 Eh
Thermal correction to Energy 0.430615 Eh
Thermal correction to Enthalpy 0.431559 Eh
Thermal correction to Gibbs Free Energy 0.354580 Eh
Sum of electronic and zero-point Energies -1094.477522 Eh
Sum of electronic and thermal Energies -1094.454543 Eh
Sum of electronic and thermal Enthalpies -1094.453599 Eh
Sum of electronic and thermal Free Energies -1094.530578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3130 5.5740 -0.7175 8.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0266 -151.0808 -146.9464 0.3175 -6.6335 -5.9469

JOB |

Energies

Energy Value Units
SCF Done: -1095.73648695 Eh

Energy Value Units
HF -1095.736487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1955 5.5502 -0.5707 8.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9150 -152.4742 -147.9279 0.4201 -6.4589 -6.0371

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