GENERAL INFO

Title: /101 101_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476196
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H9BCl2N2
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: -1250.04839284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6490 0.7757 -0.0017 4.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8957 -62.6864 -75.5993 6.5759 -0.0410 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1250.04839284 Eh
Zero-point correction 0.141880 Eh
Thermal correction to Energy 0.153193 Eh
Thermal correction to Enthalpy 0.154137 Eh
Thermal correction to Gibbs Free Energy 0.104342 Eh
Sum of electronic and zero-point Energies -1249.906513 Eh
Sum of electronic and thermal Energies -1249.895200 Eh
Sum of electronic and thermal Enthalpies -1249.894256 Eh
Sum of electronic and thermal Free Energies -1249.944051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 0.7757 -0.0017 4.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8957 -62.6864 -75.5993 6.5759 -0.0410 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1250.72080042 Eh

Energy Value Units
HF -1250.7208004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4671 0.7145 0.0001 4.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0621 -63.0793 -75.9767 6.3971 -0.0243 -0.0127

Report data Creative Commons License
This HTML file Creative Commons License