GENERAL INFO

Title: /29 29_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474514
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H9BIN3
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: -796.703503384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0775 -2.9027 0.0000 5.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2397 -99.1598 -94.0433 -6.8983 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -796.703503384 Eh
Zero-point correction 0.169518 Eh
Thermal correction to Energy 0.180669 Eh
Thermal correction to Enthalpy 0.181613 Eh
Thermal correction to Gibbs Free Energy 0.130344 Eh
Sum of electronic and zero-point Energies -796.533985 Eh
Sum of electronic and thermal Energies -796.522834 Eh
Sum of electronic and thermal Enthalpies -796.521890 Eh
Sum of electronic and thermal Free Energies -796.573160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0775 -2.9027 0.0000 5.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2398 -99.1598 -94.0433 -6.8983 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.246771325 Eh

Energy Value Units
HF -797.2467713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 -3.0685 0.0000 5.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1779 -99.9856 -94.4204 -7.5745 0.0000 -0.0000

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