GENERAL INFO

Title: /73 73_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475579
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H25B2N4O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1271.22509259 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 2.4747 2.7875 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5895 -152.8849 -170.9875 -3.4243 -15.8562 0.5560

JOB |

Energies

Energy Value Units
SCF Done: -1271.22509259 Eh
Zero-point correction 0.448841 Eh
Thermal correction to Energy 0.477143 Eh
Thermal correction to Enthalpy 0.478088 Eh
Thermal correction to Gibbs Free Energy 0.386422 Eh
Sum of electronic and zero-point Energies -1270.776252 Eh
Sum of electronic and thermal Energies -1270.747949 Eh
Sum of electronic and thermal Enthalpies -1270.747005 Eh
Sum of electronic and thermal Free Energies -1270.838670 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 2.4747 2.7875 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5896 -152.8849 -170.9875 -3.4243 -15.8562 0.5561

JOB |

Energies

Energy Value Units
SCF Done: -1272.59411934 Eh

Energy Value Units
HF -1272.5941193 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 2.4715 2.5111 3.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9363 -155.0132 -172.0339 -2.8849 -15.5445 0.8905

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