GENERAL INFO

Title: /84 84_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475816
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H22BN4O2
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: -825.876235425 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 0.2537 -1.1283 1.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8570 -107.5808 -109.0608 -2.4308 -3.5133 -0.6266

JOB |

Energies

Energy Value Units
SCF Done: -825.876235425 Eh
Zero-point correction 0.341437 Eh
Thermal correction to Energy 0.363654 Eh
Thermal correction to Enthalpy 0.364598 Eh
Thermal correction to Gibbs Free Energy 0.289701 Eh
Sum of electronic and zero-point Energies -825.534799 Eh
Sum of electronic and thermal Energies -825.512582 Eh
Sum of electronic and thermal Enthalpies -825.511637 Eh
Sum of electronic and thermal Free Energies -825.586535 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 0.2537 -1.1283 1.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8570 -107.5808 -109.0608 -2.4308 -3.5133 -0.6266

JOB |

Energies

Energy Value Units
SCF Done: -826.783840606 Eh

Energy Value Units
HF -826.7838406 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 0.3799 -1.1569 1.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3828 -108.9859 -110.3583 -2.6890 -3.1593 -0.7568

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