GENERAL INFO

Title: /73 73_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475575
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H27B2N4O4
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: -1460.83083757 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8752 0.8736 -0.5485 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4076 -158.8670 -207.3752 -16.1029 -6.5417 -8.1478

JOB |

Energies

Energy Value Units
SCF Done: -1460.83083757 Eh
Zero-point correction 0.487371 Eh
Thermal correction to Energy 0.519294 Eh
Thermal correction to Enthalpy 0.520238 Eh
Thermal correction to Gibbs Free Energy 0.420233 Eh
Sum of electronic and zero-point Energies -1460.343467 Eh
Sum of electronic and thermal Energies -1460.311543 Eh
Sum of electronic and thermal Enthalpies -1460.310599 Eh
Sum of electronic and thermal Free Energies -1460.410604 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8752 0.8736 -0.5485 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4076 -158.8670 -207.3752 -16.1030 -6.5418 -8.1478

JOB |

Energies

Energy Value Units
SCF Done: -1462.41781543 Eh

Energy Value Units
HF -1462.4178154 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8325 1.0412 -0.2207 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8170 -161.1433 -209.0161 -15.3838 -6.8814 -8.3762

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