GENERAL INFO

Title: /87 87_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475852
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BINO2
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: -724.640055443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1408 0.0000 -4.0032 8.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9591 -74.1007 -85.1435 0.0000 -4.0678 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -724.640055443 Eh
Zero-point correction 0.176567 Eh
Thermal correction to Energy 0.186002 Eh
Thermal correction to Enthalpy 0.186946 Eh
Thermal correction to Gibbs Free Energy 0.141080 Eh
Sum of electronic and zero-point Energies -724.463488 Eh
Sum of electronic and thermal Energies -724.454054 Eh
Sum of electronic and thermal Enthalpies -724.453109 Eh
Sum of electronic and thermal Free Energies -724.498976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1408 0.0000 -4.0032 8.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9591 -74.1007 -85.1435 0.0000 -4.0678 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -725.119854516 Eh

Energy Value Units
HF -725.1198545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0720 0.0000 -3.6861 7.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0982 -74.7649 -85.2496 0.0000 -4.1670 0.0000

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