GENERAL INFO

Title: /Shared_Molecules Phenyl_Boronic_Acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474044
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H7BO2
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -408.045955954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7969 0.0000 0.0001 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8233 -52.4140 -56.3625 -0.0001 -0.0001 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -408.045955954 Eh
Zero-point correction 0.124518 Eh
Thermal correction to Energy 0.132510 Eh
Thermal correction to Enthalpy 0.133454 Eh
Thermal correction to Gibbs Free Energy 0.091363 Eh
Sum of electronic and zero-point Energies -407.921438 Eh
Sum of electronic and thermal Energies -407.913446 Eh
Sum of electronic and thermal Enthalpies -407.912502 Eh
Sum of electronic and thermal Free Energies -407.954593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7969 0.0000 0.0001 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8233 -52.4140 -56.3625 -0.0001 -0.0001 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -408.141235751 Eh

Energy Value Units
HF -408.1412358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6455 0.0000 0.0000 2.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6618 -52.0826 -56.3497 -0.0001 -0.0001 -0.1003

JOB |

Energies

Energy Value Units
SCF Done: -408.249497421 Eh

Energy Value Units
HF -408.2494974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6064 0.0000 0.0001 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3935 -51.7214 -56.8103 -0.0001 -0.0001 -0.1044

JOB |

Energies

Energy Value Units
SCF Done: -407.947232942 Eh

Energy Value Units
HF -407.9472329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5523 0.0000 0.0000 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3290 -51.3622 -56.4672 -0.0001 -0.0001 -0.1012

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