GENERAL INFO

Title: /41 41_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474814
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BIN
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: -689.714449898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7892 0.0979 -0.4843 9.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7356 -92.2685 -82.9429 -0.1002 -0.0024 2.9497

JOB |

Energies

Energy Value Units
SCF Done: -689.714449898 Eh
Zero-point correction 0.200262 Eh
Thermal correction to Energy 0.211961 Eh
Thermal correction to Enthalpy 0.212905 Eh
Thermal correction to Gibbs Free Energy 0.159140 Eh
Sum of electronic and zero-point Energies -689.514188 Eh
Sum of electronic and thermal Energies -689.502489 Eh
Sum of electronic and thermal Enthalpies -689.501544 Eh
Sum of electronic and thermal Free Energies -689.555310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7892 0.0979 -0.4843 9.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7357 -92.2685 -82.9429 -0.1002 -0.0024 2.9497

JOB |

Energies

Energy Value Units
SCF Done: -690.142220400 Eh

Energy Value Units
HF -690.1422204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6770 -0.0328 -0.4760 9.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9389 -92.8719 -83.3442 0.3918 -0.3302 2.9563

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