GENERAL INFO

Title: /47 47_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474957
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: -1057.10045033 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6306 4.2278 -1.5359 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4742 -130.9030 -138.9577 3.0756 8.1990 3.0043

JOB |

Energies

Energy Value Units
SCF Done: -1057.10045033 Eh
Zero-point correction 0.370434 Eh
Thermal correction to Energy 0.395440 Eh
Thermal correction to Enthalpy 0.396384 Eh
Thermal correction to Gibbs Free Energy 0.310906 Eh
Sum of electronic and zero-point Energies -1056.730017 Eh
Sum of electronic and thermal Energies -1056.705011 Eh
Sum of electronic and thermal Enthalpies -1056.704066 Eh
Sum of electronic and thermal Free Energies -1056.789544 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6306 4.2278 -1.5359 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4741 -130.9030 -138.9577 3.0756 8.1990 3.0043

JOB |

Energies

Energy Value Units
SCF Done: -1058.26161401 Eh

Energy Value Units
HF -1058.261614 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6847 4.0415 -1.5626 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6391 -132.6549 -139.8493 3.0304 8.1831 3.0874

Report data Creative Commons License
This HTML file Creative Commons License