GENERAL INFO

Title: /6 6_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475254
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H5BF6IN3O
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: -1544.01961670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3550 0.0014 -5.4138 10.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6175 -145.8501 -135.8495 -0.0008 20.1757 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1544.01961670 Eh
Zero-point correction 0.161924 Eh
Thermal correction to Energy 0.180934 Eh
Thermal correction to Enthalpy 0.181878 Eh
Thermal correction to Gibbs Free Energy 0.110706 Eh
Sum of electronic and zero-point Energies -1543.857693 Eh
Sum of electronic and thermal Energies -1543.838683 Eh
Sum of electronic and thermal Enthalpies -1543.837739 Eh
Sum of electronic and thermal Free Energies -1543.908910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3550 0.0014 -5.4138 10.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6175 -145.8501 -135.8495 -0.0008 20.1757 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1545.45624752 Eh

Energy Value Units
HF -1545.4562475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2806 0.0014 -5.4174 10.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8932 -146.3483 -136.6807 -0.0010 20.5618 -0.0070

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