GENERAL INFO

Title: /9 9_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475946
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H5BF6N4O
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: -1224.75902157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5975 0.0059 1.3055 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4131 -113.4902 -110.9407 -0.0231 -7.1647 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1224.75902157 Eh
Zero-point correction 0.153245 Eh
Thermal correction to Energy 0.169967 Eh
Thermal correction to Enthalpy 0.170911 Eh
Thermal correction to Gibbs Free Energy 0.105830 Eh
Sum of electronic and zero-point Energies -1224.605777 Eh
Sum of electronic and thermal Energies -1224.589055 Eh
Sum of electronic and thermal Enthalpies -1224.588111 Eh
Sum of electronic and thermal Free Energies -1224.653192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5975 0.0059 1.3055 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4132 -113.4902 -110.9407 -0.0231 -7.1647 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1226.17041481 Eh

Energy Value Units
HF -1226.1704148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4637 0.0057 1.2438 11.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8032 -114.3690 -111.5264 -0.0234 -7.1379 0.0078

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