GENERAL INFO

Title: /13 13_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474166
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H5BF6N4
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: -1111.55044829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2564 0.0027 2.2462 10.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1752 -97.9169 -101.9421 0.0718 -8.2238 -0.4841

JOB |

Energies

Energy Value Units
SCF Done: -1111.55044829 Eh
Zero-point correction 0.143124 Eh
Thermal correction to Energy 0.158131 Eh
Thermal correction to Enthalpy 0.159075 Eh
Thermal correction to Gibbs Free Energy 0.097512 Eh
Sum of electronic and zero-point Energies -1111.407324 Eh
Sum of electronic and thermal Energies -1111.392318 Eh
Sum of electronic and thermal Enthalpies -1111.391373 Eh
Sum of electronic and thermal Free Energies -1111.452936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2564 0.0027 2.2462 10.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1752 -97.9169 -101.9421 0.0718 -8.2238 -0.4841

JOB |

Energies

Energy Value Units
SCF Done: -1112.83439635 Eh

Energy Value Units
HF -1112.8343963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0998 0.0024 2.2031 10.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5533 -98.8618 -102.4974 0.0484 -8.2173 -0.4224

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