GENERAL INFO

Title: /97 97_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476110
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO3
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: -775.584946325 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 -1.7940 -2.8480 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4201 -108.1292 -105.9671 -0.2825 -4.1733 10.5513

JOB |

Energies

Energy Value Units
SCF Done: -775.584946325 Eh
Zero-point correction 0.353963 Eh
Thermal correction to Energy 0.371049 Eh
Thermal correction to Enthalpy 0.371993 Eh
Thermal correction to Gibbs Free Energy 0.308489 Eh
Sum of electronic and zero-point Energies -775.230984 Eh
Sum of electronic and thermal Energies -775.213898 Eh
Sum of electronic and thermal Enthalpies -775.212953 Eh
Sum of electronic and thermal Free Energies -775.276458 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 -1.7940 -2.8480 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4201 -108.1292 -105.9671 -0.2825 -4.1733 10.5513

JOB |

Energies

Energy Value Units
SCF Done: -776.438840262 Eh

Energy Value Units
HF -776.4388403 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8095 -1.6313 -2.7737 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9586 -108.5044 -106.6639 -0.3311 -4.4959 10.2348

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