GENERAL INFO

Title: /113 113_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN3O4
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: -842.263817661 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7745 2.9273 -1.0736 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9464 -93.4011 -111.8695 -1.5981 6.6132 4.9462

JOB |

Energies

Energy Value Units
SCF Done: -842.263817661 Eh
Zero-point correction 0.272976 Eh
Thermal correction to Energy 0.293129 Eh
Thermal correction to Enthalpy 0.294073 Eh
Thermal correction to Gibbs Free Energy 0.221508 Eh
Sum of electronic and zero-point Energies -841.990842 Eh
Sum of electronic and thermal Energies -841.970689 Eh
Sum of electronic and thermal Enthalpies -841.969745 Eh
Sum of electronic and thermal Free Energies -842.042310 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7745 2.9273 -1.0736 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9464 -93.4011 -111.8695 -1.5981 6.6132 4.9462

JOB |

Energies

Energy Value Units
SCF Done: -843.206022266 Eh

Energy Value Units
HF -843.2060223 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 2.8323 -0.9732 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7171 -94.7689 -112.6436 -1.8134 6.5534 4.7104

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