GENERAL INFO

Title: /73 73_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475576
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: -1460.79639006 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 1.1116 1.3087 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4411 -170.7748 -187.4006 -15.7177 21.7307 -8.0037

JOB |

Energies

Energy Value Units
SCF Done: -1460.79639006 Eh
Zero-point correction 0.484953 Eh
Thermal correction to Energy 0.516862 Eh
Thermal correction to Enthalpy 0.517806 Eh
Thermal correction to Gibbs Free Energy 0.417410 Eh
Sum of electronic and zero-point Energies -1460.311437 Eh
Sum of electronic and thermal Energies -1460.279528 Eh
Sum of electronic and thermal Enthalpies -1460.278584 Eh
Sum of electronic and thermal Free Energies -1460.378980 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 1.1116 1.3087 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4411 -170.7748 -187.4006 -15.7177 21.7307 -8.0037

JOB |

Energies

Energy Value Units
SCF Done: -1462.38538013 Eh

Energy Value Units
HF -1462.3853801 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 1.1433 1.4839 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0061 -172.6464 -189.2374 -15.0477 21.3970 -7.9600

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