GENERAL INFO

Title: /115 115_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476493
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O7
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: -1454.38409294 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2772 0.7924 2.3018 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7268 -171.1760 -178.2563 -0.4121 0.2551 -9.7967

JOB |

Energies

Energy Value Units
SCF Done: -1454.38409294 Eh
Zero-point correction 0.464443 Eh
Thermal correction to Energy 0.496298 Eh
Thermal correction to Enthalpy 0.497242 Eh
Thermal correction to Gibbs Free Energy 0.397925 Eh
Sum of electronic and zero-point Energies -1453.919650 Eh
Sum of electronic and thermal Energies -1453.887795 Eh
Sum of electronic and thermal Enthalpies -1453.886851 Eh
Sum of electronic and thermal Free Energies -1453.986168 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2772 0.7924 2.3018 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7267 -171.1760 -178.2564 -0.4121 0.2551 -9.7967

JOB |

Energies

Energy Value Units
SCF Done: -1455.99168144 Eh

Energy Value Units
HF -1455.9916814 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 0.6863 2.1271 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0563 -172.4894 -179.2679 -1.4579 0.9575 -9.9751

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