GENERAL INFO

Title: /105 105_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476289
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BNO2
Calculation type: Geometry optimization TS
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: -656.914120817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3976 1.5133 -2.5414 6.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7379 -83.9809 -87.2692 1.5982 3.0319 -2.6076

JOB |

Energies

Energy Value Units
SCF Done: -656.914120817 Eh
Zero-point correction 0.238194 Eh
Thermal correction to Energy 0.251253 Eh
Thermal correction to Enthalpy 0.252197 Eh
Thermal correction to Gibbs Free Energy 0.198357 Eh
Sum of electronic and zero-point Energies -656.675927 Eh
Sum of electronic and thermal Energies -656.662868 Eh
Sum of electronic and thermal Enthalpies -656.661924 Eh
Sum of electronic and thermal Free Energies -656.715764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3976 1.5133 -2.5414 6.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7379 -83.9809 -87.2692 1.5981 3.0319 -2.6076

JOB |

Energies

Energy Value Units
SCF Done: -657.631840430 Eh

Energy Value Units
HF -657.6318404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3598 1.5086 -2.4375 6.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0435 -85.2743 -87.6478 1.8746 2.9729 -2.7455

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