GENERAL INFO

Title: /75 75_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475625
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: -1094.85387485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4002 6.8229 -0.8992 8.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7370 -151.5694 -145.8277 3.0186 6.9324 -6.7368

JOB |

Energies

Energy Value Units
SCF Done: -1094.85387485 Eh
Zero-point correction 0.408141 Eh
Thermal correction to Energy 0.429883 Eh
Thermal correction to Enthalpy 0.430827 Eh
Thermal correction to Gibbs Free Energy 0.357365 Eh
Sum of electronic and zero-point Energies -1094.445734 Eh
Sum of electronic and thermal Energies -1094.423992 Eh
Sum of electronic and thermal Enthalpies -1094.423048 Eh
Sum of electronic and thermal Free Energies -1094.496510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4002 6.8229 -0.8992 8.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7369 -151.5694 -145.8277 3.0186 6.9324 -6.7368

JOB |

Energies

Energy Value Units
SCF Done: -1095.70779896 Eh

Energy Value Units
HF -1095.707799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2776 6.7683 -0.7643 8.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6471 -153.0713 -146.8165 3.0466 6.9198 -6.9002

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