GENERAL INFO

Title: /11 11_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474123
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H5BF6IN3
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: -1430.81041524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6196 6.4815 0.4286 10.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0003 -121.7028 -131.4127 22.8374 1.5254 1.0097

JOB |

Energies

Energy Value Units
SCF Done: -1430.81041524 Eh
Zero-point correction 0.151668 Eh
Thermal correction to Energy 0.168888 Eh
Thermal correction to Enthalpy 0.169832 Eh
Thermal correction to Gibbs Free Energy 0.102756 Eh
Sum of electronic and zero-point Energies -1430.658747 Eh
Sum of electronic and thermal Energies -1430.641527 Eh
Sum of electronic and thermal Enthalpies -1430.640583 Eh
Sum of electronic and thermal Free Energies -1430.707659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6196 6.4815 0.4286 10.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0003 -121.7028 -131.4127 22.8374 1.5254 1.0097

JOB |

Energies

Energy Value Units
SCF Done: -1432.12026835 Eh

Energy Value Units
HF -1432.1202684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4283 6.4772 0.4272 9.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3559 -122.4151 -132.0123 23.2711 1.5466 0.9395

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