GENERAL INFO

Title: /9 9_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475947
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H4BF6IN4O
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: -1521.97914876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0558 -0.0003 6.9105 11.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2269 -138.0605 -124.5207 -0.0003 -21.8182 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1521.97914876 Eh
Zero-point correction 0.144850 Eh
Thermal correction to Energy 0.163375 Eh
Thermal correction to Enthalpy 0.164319 Eh
Thermal correction to Gibbs Free Energy 0.093706 Eh
Sum of electronic and zero-point Energies -1521.834299 Eh
Sum of electronic and thermal Energies -1521.815774 Eh
Sum of electronic and thermal Enthalpies -1521.814830 Eh
Sum of electronic and thermal Free Energies -1521.885443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0558 -0.0003 6.9105 11.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2269 -138.0605 -124.5207 -0.0003 -21.8182 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1523.39716925 Eh

Energy Value Units
HF -1523.3971692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8916 -0.0003 6.8036 11.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8973 -138.8686 -125.3739 -0.0003 -21.9989 -0.0007

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