GENERAL INFO

Title: /18 18_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474276
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H10BIN4O
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: -1155.57038111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0411 -0.0001 -5.7134 6.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9097 -115.3574 -142.6232 0.0025 10.9684 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1155.57038111 Eh
Zero-point correction 0.230272 Eh
Thermal correction to Energy 0.246317 Eh
Thermal correction to Enthalpy 0.247262 Eh
Thermal correction to Gibbs Free Energy 0.185054 Eh
Sum of electronic and zero-point Energies -1155.340110 Eh
Sum of electronic and thermal Energies -1155.324064 Eh
Sum of electronic and thermal Enthalpies -1155.323119 Eh
Sum of electronic and thermal Free Energies -1155.385327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0411 -0.0001 -5.7134 6.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9097 -115.3574 -142.6232 0.0025 10.9684 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1156.49433242 Eh

Energy Value Units
HF -1156.4943324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0466 -0.0001 -5.7679 7.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0185 -115.0597 -144.0781 0.0028 11.2343 -0.0018

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