GENERAL INFO

Title: /23 23_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474393
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H21BNO4
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: -1230.19048185 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0249 4.9421 0.6244 8.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4760 -136.0020 -159.7278 24.1775 -11.6412 3.3038

JOB |

Energies

Energy Value Units
SCF Done: -1230.19048185 Eh
Zero-point correction 0.390475 Eh
Thermal correction to Energy 0.416728 Eh
Thermal correction to Enthalpy 0.417672 Eh
Thermal correction to Gibbs Free Energy 0.324132 Eh
Sum of electronic and zero-point Energies -1229.800007 Eh
Sum of electronic and thermal Energies -1229.773754 Eh
Sum of electronic and thermal Enthalpies -1229.772810 Eh
Sum of electronic and thermal Free Energies -1229.866349 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0249 4.9421 0.6244 8.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4761 -136.0020 -159.7278 24.1775 -11.6412 3.3038

JOB |

Energies

Energy Value Units
SCF Done: -1231.52867984 Eh

Energy Value Units
HF -1231.5286798 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9867 4.8232 0.7040 8.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0521 -136.7626 -160.8435 24.4475 -11.4251 3.2563

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