GENERAL INFO

Title: /98 98_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476129
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BNO
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: -587.878663524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 -6.1725 1.9189 6.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4001 -102.5081 -90.9328 -13.7945 3.0946 4.1293

JOB |

Energies

Energy Value Units
SCF Done: -587.878663524 Eh
Zero-point correction 0.349198 Eh
Thermal correction to Energy 0.363693 Eh
Thermal correction to Enthalpy 0.364638 Eh
Thermal correction to Gibbs Free Energy 0.308753 Eh
Sum of electronic and zero-point Energies -587.529466 Eh
Sum of electronic and thermal Energies -587.514970 Eh
Sum of electronic and thermal Enthalpies -587.514026 Eh
Sum of electronic and thermal Free Energies -587.569911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 -6.1725 1.9189 6.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4001 -102.5081 -90.9328 -13.7945 3.0946 4.1293

JOB |

Energies

Energy Value Units
SCF Done: -588.513125917 Eh

Energy Value Units
HF -588.5131259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5748 -6.0394 1.9533 6.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8300 -102.5134 -91.4135 -13.4357 2.9520 3.9716

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