GENERAL INFO

Title: /49 49_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475004
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O5
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: -1056.07497101 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8588 1.5353 -0.5205 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0359 -122.5915 -131.7217 -13.7184 11.5705 5.9448

JOB |

Energies

Energy Value Units
SCF Done: -1056.07497101 Eh
Zero-point correction 0.363052 Eh
Thermal correction to Energy 0.386177 Eh
Thermal correction to Enthalpy 0.387121 Eh
Thermal correction to Gibbs Free Energy 0.308989 Eh
Sum of electronic and zero-point Energies -1055.711919 Eh
Sum of electronic and thermal Energies -1055.688795 Eh
Sum of electronic and thermal Enthalpies -1055.687850 Eh
Sum of electronic and thermal Free Energies -1055.765982 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8588 1.5353 -0.5205 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0359 -122.5915 -131.7217 -13.7184 11.5705 5.9449

JOB |

Energies

Energy Value Units
SCF Done: -1057.24441352 Eh

Energy Value Units
HF -1057.2444135 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8219 1.5015 -0.4991 5.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6824 -123.6757 -132.8743 -13.6982 11.3892 5.5198

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