GENERAL INFO

Title: /128 128_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476778
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C8H14BN2O4
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: -747.708681973 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 1.1600 0.3783 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5764 -84.9304 -90.5475 9.4715 2.8341 -4.4320

JOB |

Energies

Energy Value Units
SCF Done: -747.708681973 Eh
Zero-point correction 0.228794 Eh
Thermal correction to Energy 0.246479 Eh
Thermal correction to Enthalpy 0.247424 Eh
Thermal correction to Gibbs Free Energy 0.178895 Eh
Sum of electronic and zero-point Energies -747.479888 Eh
Sum of electronic and thermal Energies -747.462203 Eh
Sum of electronic and thermal Enthalpies -747.461258 Eh
Sum of electronic and thermal Free Energies -747.529787 Eh

Spin

S^2

S**2 before annihilation = 0.7778

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 1.1600 0.3783 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5764 -84.9304 -90.5475 9.4715 2.8341 -4.4320

JOB |

Energies

Energy Value Units
SCF Done: -748.548966938 Eh

Energy Value Units
HF -748.5489669 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 1.0846 0.3287 1.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9344 -86.0458 -91.1718 9.5255 2.8461 -4.8682

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