GENERAL INFO

Title: /47 47_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474956
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BN2O4
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: -1057.07473454 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2133 2.2898 4.7816 6.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4707 -128.5231 -139.4303 -1.8164 1.2637 -3.7995

JOB |

Energies

Energy Value Units
SCF Done: -1057.07473454 Eh
Zero-point correction 0.368423 Eh
Thermal correction to Energy 0.393095 Eh
Thermal correction to Enthalpy 0.394039 Eh
Thermal correction to Gibbs Free Energy 0.309934 Eh
Sum of electronic and zero-point Energies -1056.706311 Eh
Sum of electronic and thermal Energies -1056.681640 Eh
Sum of electronic and thermal Enthalpies -1056.680696 Eh
Sum of electronic and thermal Free Energies -1056.764800 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2133 2.2898 4.7816 6.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4707 -128.5231 -139.4303 -1.8164 1.2637 -3.7995

JOB |

Energies

Energy Value Units
SCF Done: -1058.23489996 Eh

Energy Value Units
HF -1058.2349 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1630 2.2149 4.7367 6.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9564 -130.1176 -140.6347 -1.8224 1.8486 -3.7447

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