GENERAL INFO

Title: /82 82_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475771
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BN2O6
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: -975.409910237 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2780 -3.7026 -0.8594 4.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0355 -88.1106 -115.8230 -6.9721 5.2817 -2.0546

JOB |

Energies

Energy Value Units
SCF Done: -975.409910237 Eh
Zero-point correction 0.278211 Eh
Thermal correction to Energy 0.298344 Eh
Thermal correction to Enthalpy 0.299288 Eh
Thermal correction to Gibbs Free Energy 0.224628 Eh
Sum of electronic and zero-point Energies -975.131699 Eh
Sum of electronic and thermal Energies -975.111567 Eh
Sum of electronic and thermal Enthalpies -975.110622 Eh
Sum of electronic and thermal Free Energies -975.185282 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2780 -3.7026 -0.8595 4.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0355 -88.1106 -115.8230 -6.9721 5.2817 -2.0546

JOB |

Energies

Energy Value Units
SCF Done: -976.504029926 Eh

Energy Value Units
HF -976.5040299 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2486 -3.6572 -0.8747 4.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1781 -89.7861 -116.8070 -7.2279 5.7090 -2.0643

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