GENERAL INFO

Title: /83 83_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475795
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O4
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: -787.067365303 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5086 -1.3643 0.2810 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0745 -90.0173 -97.1600 -8.1318 -3.5312 -1.8252

JOB |

Energies

Energy Value Units
SCF Done: -787.067365303 Eh
Zero-point correction 0.263405 Eh
Thermal correction to Energy 0.280546 Eh
Thermal correction to Enthalpy 0.281490 Eh
Thermal correction to Gibbs Free Energy 0.218447 Eh
Sum of electronic and zero-point Energies -786.803960 Eh
Sum of electronic and thermal Energies -786.786820 Eh
Sum of electronic and thermal Enthalpies -786.785875 Eh
Sum of electronic and thermal Free Energies -786.848918 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5086 -1.3643 0.2810 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0745 -90.0173 -97.1600 -8.1318 -3.5312 -1.8252

JOB |

Energies

Energy Value Units
SCF Done: -787.941906207 Eh

Energy Value Units
HF -787.9419062 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5738 -1.3901 0.1766 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1164 -91.4604 -97.9278 -8.3744 -3.2325 -1.8078

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