GENERAL INFO

Title: /58 58_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475209
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BINO2
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: -800.794495093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3923 2.1147 -0.0005 6.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4762 -97.1905 -84.2995 9.8358 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -800.794495093 Eh
Zero-point correction 0.183512 Eh
Thermal correction to Energy 0.196793 Eh
Thermal correction to Enthalpy 0.197738 Eh
Thermal correction to Gibbs Free Energy 0.140147 Eh
Sum of electronic and zero-point Energies -800.610983 Eh
Sum of electronic and thermal Energies -800.597702 Eh
Sum of electronic and thermal Enthalpies -800.596757 Eh
Sum of electronic and thermal Free Energies -800.654348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3923 2.1147 -0.0005 6.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4762 -97.1905 -84.2995 9.8359 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -801.355755855 Eh

Energy Value Units
HF -801.3557559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5365 2.0629 -0.0004 6.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2104 -98.3870 -84.8285 9.6954 -0.0002 0.0001

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