GENERAL INFO

Title: /53 53_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475101
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BIN2O
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: -895.070154050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4444 8.1150 0.2383 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4519 -96.2065 -111.4610 15.4996 -7.8806 -1.5491

JOB |

Energies

Energy Value Units
SCF Done: -895.070154050 Eh
Zero-point correction 0.214529 Eh
Thermal correction to Energy 0.228537 Eh
Thermal correction to Enthalpy 0.229481 Eh
Thermal correction to Gibbs Free Energy 0.169850 Eh
Sum of electronic and zero-point Energies -894.855625 Eh
Sum of electronic and thermal Energies -894.841617 Eh
Sum of electronic and thermal Enthalpies -894.840673 Eh
Sum of electronic and thermal Free Energies -894.900304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4444 8.1150 0.2383 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4519 -96.2065 -111.4610 15.4996 -7.8806 -1.5491

JOB |

Energies

Energy Value Units
SCF Done: -895.724243197 Eh

Energy Value Units
HF -895.7242432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 7.9373 0.2316 7.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1576 -97.0483 -112.0278 15.6764 -7.3065 -1.7111

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