GENERAL INFO

Title: /8 8_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475711
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H7BIN5
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: -1019.01056683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8395 -5.2392 -0.0001 11.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5698 -121.1379 -129.3462 -18.2978 -0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1019.01056683 Eh
Zero-point correction 0.172463 Eh
Thermal correction to Energy 0.188112 Eh
Thermal correction to Enthalpy 0.189056 Eh
Thermal correction to Gibbs Free Energy 0.126264 Eh
Sum of electronic and zero-point Energies -1018.838104 Eh
Sum of electronic and thermal Energies -1018.822455 Eh
Sum of electronic and thermal Enthalpies -1018.821510 Eh
Sum of electronic and thermal Free Energies -1018.884303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8395 -5.2392 -0.0001 11.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5699 -121.1379 -129.3462 -18.2978 -0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1019.80208125 Eh

Energy Value Units
HF -1019.8020812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9233 -5.2740 -0.0001 11.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2139 -122.0330 -130.1504 -18.7047 -0.0014 -0.0005

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