GENERAL INFO

Title: /126 126_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476749
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BF2IN2
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: -826.790473171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6454 0.0006 -2.5529 9.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8826 -71.2801 -90.0757 0.0002 4.0272 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -826.790473171 Eh
Zero-point correction 0.142036 Eh
Thermal correction to Energy 0.153677 Eh
Thermal correction to Enthalpy 0.154621 Eh
Thermal correction to Gibbs Free Energy 0.102518 Eh
Sum of electronic and zero-point Energies -826.648438 Eh
Sum of electronic and thermal Energies -826.636796 Eh
Sum of electronic and thermal Enthalpies -826.635852 Eh
Sum of electronic and thermal Free Energies -826.687956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6454 0.0006 -2.5529 9.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8826 -71.2801 -90.0757 0.0002 4.0272 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -827.393946854 Eh

Energy Value Units
HF -827.3939469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4970 0.0006 -2.5185 8.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3242 -71.9997 -90.9707 0.0002 4.1525 0.0016

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