GENERAL INFO

Title: /11 11_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474122
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H6BF6N3
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: -1133.59202750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8249 0.0055 -1.6857 9.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8356 -106.3087 -107.3747 -0.0576 -6.9762 0.4110

JOB |

Energies

Energy Value Units
SCF Done: -1133.59202750 Eh
Zero-point correction 0.160176 Eh
Thermal correction to Energy 0.175684 Eh
Thermal correction to Enthalpy 0.176628 Eh
Thermal correction to Gibbs Free Energy 0.114575 Eh
Sum of electronic and zero-point Energies -1133.431852 Eh
Sum of electronic and thermal Energies -1133.416344 Eh
Sum of electronic and thermal Enthalpies -1133.415399 Eh
Sum of electronic and thermal Free Energies -1133.477453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8249 0.0055 -1.6857 9.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8356 -106.3087 -107.3747 -0.0576 -6.9762 0.4110

JOB |

Energies

Energy Value Units
SCF Done: -1134.89522354 Eh

Energy Value Units
HF -1134.8952235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7421 0.0061 -1.6958 9.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7924 -106.9386 -107.9446 -0.0341 -7.0549 0.3572

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