GENERAL INFO

Title: /84 84_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475814
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BN4O4
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: -1015.45019778 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0492 -2.0981 0.2080 5.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8430 -115.6268 -122.6476 -5.0462 -4.1625 -0.9179

JOB |

Energies

Energy Value Units
SCF Done: -1015.45019778 Eh
Zero-point correction 0.380766 Eh
Thermal correction to Energy 0.404462 Eh
Thermal correction to Enthalpy 0.405407 Eh
Thermal correction to Gibbs Free Energy 0.327691 Eh
Sum of electronic and zero-point Energies -1015.069432 Eh
Sum of electronic and thermal Energies -1015.045735 Eh
Sum of electronic and thermal Enthalpies -1015.044791 Eh
Sum of electronic and thermal Free Energies -1015.122506 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0492 -2.0981 0.2080 5.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8430 -115.6269 -122.6476 -5.0462 -4.1624 -0.9179

JOB |

Energies

Energy Value Units
SCF Done: -1016.57474924 Eh

Energy Value Units
HF -1016.5747492 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1929 -2.0016 0.1125 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4910 -117.5896 -123.7662 -4.8906 -4.2586 -0.7839

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