GENERAL INFO

Title: /76 76_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476172
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H30BIN2
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: -1021.12036844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1183 3.2584 2.1800 8.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7835 -131.5508 -150.0461 -0.2384 1.5915 -8.3028

JOB |

Energies

Energy Value Units
SCF Done: -1021.12036844 Eh
Zero-point correction 0.441196 Eh
Thermal correction to Energy 0.463576 Eh
Thermal correction to Enthalpy 0.464520 Eh
Thermal correction to Gibbs Free Energy 0.391089 Eh
Sum of electronic and zero-point Energies -1020.679173 Eh
Sum of electronic and thermal Energies -1020.656792 Eh
Sum of electronic and thermal Enthalpies -1020.655848 Eh
Sum of electronic and thermal Free Energies -1020.729279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1183 3.2584 2.1800 8.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7835 -131.5508 -150.0461 -0.2384 1.5915 -8.3028

JOB |

Energies

Energy Value Units
SCF Done: -1021.90070588 Eh

Energy Value Units
HF -1021.9007059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0110 3.2559 2.2714 8.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9830 -132.5549 -151.6482 -0.1912 1.4552 -8.5675

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