GENERAL INFO

Title: /17 17_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474254
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H11BIN3O
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: -1177.58664474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5287 -0.6048 -5.1574 7.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5444 -131.3221 -145.7882 4.8383 -8.4359 6.6381

JOB |

Energies

Energy Value Units
SCF Done: -1177.58664474 Eh
Zero-point correction 0.247106 Eh
Thermal correction to Energy 0.264041 Eh
Thermal correction to Enthalpy 0.264985 Eh
Thermal correction to Gibbs Free Energy 0.200452 Eh
Sum of electronic and zero-point Energies -1177.339539 Eh
Sum of electronic and thermal Energies -1177.322604 Eh
Sum of electronic and thermal Enthalpies -1177.321659 Eh
Sum of electronic and thermal Free Energies -1177.386193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5287 -0.6048 -5.1574 7.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5443 -131.3221 -145.7882 4.8383 -8.4360 6.6381

JOB |

Energies

Energy Value Units
SCF Done: -1178.53345090 Eh

Energy Value Units
HF -1178.5334509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5422 -0.6269 -5.2107 7.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1627 -131.1389 -147.0487 5.2423 -8.7471 6.8659

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