GENERAL INFO

Title: /5 5_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475014
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H4BIN6
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: -919.636845927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3992 6.9582 0.0009 12.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3054 -91.0575 -108.7191 21.2142 0.0012 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -919.636845927 Eh
Zero-point correction 0.121571 Eh
Thermal correction to Energy 0.134784 Eh
Thermal correction to Enthalpy 0.135728 Eh
Thermal correction to Gibbs Free Energy 0.078027 Eh
Sum of electronic and zero-point Energies -919.515275 Eh
Sum of electronic and thermal Energies -919.502062 Eh
Sum of electronic and thermal Enthalpies -919.501118 Eh
Sum of electronic and thermal Free Energies -919.558819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3992 6.9582 0.0009 12.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3054 -91.0575 -108.7191 21.2142 0.0012 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -920.328217851 Eh

Energy Value Units
HF -920.3282179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4312 6.8313 0.0009 12.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1262 -91.6330 -109.7923 21.6458 0.0013 0.0037

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