GENERAL INFO

Title: /3 3_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474535
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H4BIN6O
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: -1032.84428965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4763 5.6084 -0.0293 12.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1082 -106.0359 -133.9029 22.0855 -0.1256 -0.1518

JOB |

Energies

Energy Value Units
SCF Done: -1032.84428965 Eh
Zero-point correction 0.131447 Eh
Thermal correction to Energy 0.146481 Eh
Thermal correction to Enthalpy 0.147425 Eh
Thermal correction to Gibbs Free Energy 0.085937 Eh
Sum of electronic and zero-point Energies -1032.712843 Eh
Sum of electronic and thermal Energies -1032.697809 Eh
Sum of electronic and thermal Enthalpies -1032.696865 Eh
Sum of electronic and thermal Free Energies -1032.758352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4763 5.6084 -0.0293 12.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1083 -106.0359 -133.9029 22.0855 -0.1256 -0.1518

JOB |

Energies

Energy Value Units
SCF Done: -1033.66245687 Eh

Energy Value Units
HF -1033.6624569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5382 5.5026 -0.0287 12.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5068 -106.7051 -135.5444 22.4617 -0.1276 -0.1576

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