GENERAL INFO

Title: /137 137_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476989
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H6BIN2
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: -587.885153269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9994 -0.0003 -0.2236 6.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8408 -59.7381 -73.3078 -0.0039 -2.9666 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -587.885153269 Eh
Zero-point correction 0.103435 Eh
Thermal correction to Energy 0.110652 Eh
Thermal correction to Enthalpy 0.111596 Eh
Thermal correction to Gibbs Free Energy 0.068738 Eh
Sum of electronic and zero-point Energies -587.781719 Eh
Sum of electronic and thermal Energies -587.774502 Eh
Sum of electronic and thermal Enthalpies -587.773558 Eh
Sum of electronic and thermal Free Energies -587.816415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9994 -0.0003 -0.2236 6.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8408 -59.7381 -73.3078 -0.0039 -2.9666 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -588.209722064 Eh

Energy Value Units
HF -588.2097221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8721 -0.0001 -0.0814 5.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1196 -59.8317 -73.6682 -0.0036 -2.5013 -0.0065

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