GENERAL INFO

Title: /112 112_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476434
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BIN3
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: -720.549161199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5391 -4.0186 -2.6114 9.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8765 -90.5894 -85.8302 0.9704 1.4501 -14.3536

JOB |

Energies

Energy Value Units
SCF Done: -720.549161199 Eh
Zero-point correction 0.154958 Eh
Thermal correction to Energy 0.166631 Eh
Thermal correction to Enthalpy 0.167575 Eh
Thermal correction to Gibbs Free Energy 0.115230 Eh
Sum of electronic and zero-point Energies -720.394203 Eh
Sum of electronic and thermal Energies -720.382531 Eh
Sum of electronic and thermal Enthalpies -720.381587 Eh
Sum of electronic and thermal Free Energies -720.433932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5391 -4.0186 -2.6114 9.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8766 -90.5895 -85.8302 0.9704 1.4501 -14.3536

JOB |

Energies

Energy Value Units
SCF Done: -721.017801324 Eh

Energy Value Units
HF -721.0178013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4658 -4.1194 -2.5481 9.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4687 -92.0681 -86.5995 0.9672 1.6402 -14.8242

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