GENERAL INFO

Title: /54 54_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475123
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H7BBrIN2
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: -3162.40597916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2762 2.8196 -0.0899 6.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6515 -74.2914 -90.3381 -1.2896 -0.5774 -3.6606

JOB |

Energies

Energy Value Units
SCF Done: -3162.40597916 Eh
Zero-point correction 0.115721 Eh
Thermal correction to Energy 0.125508 Eh
Thermal correction to Enthalpy 0.126452 Eh
Thermal correction to Gibbs Free Energy 0.076920 Eh
Sum of electronic and zero-point Energies -3162.290259 Eh
Sum of electronic and thermal Energies -3162.280472 Eh
Sum of electronic and thermal Enthalpies -3162.279527 Eh
Sum of electronic and thermal Free Energies -3162.329059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2762 2.8196 -0.0899 6.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6516 -74.2914 -90.3381 -1.2896 -0.5774 -3.6606

JOB |

Energies

Energy Value Units
SCF Done: -3163.04288650 Eh

Energy Value Units
HF -3163.0428865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0774 2.7494 0.0721 6.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2547 -75.0119 -90.8127 -1.2700 -0.2409 -3.6588

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