GENERAL INFO

Title: /94 94_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476042
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
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: -850.717950523 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 3.3768 5.0354 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0218 -110.9612 -113.1364 -8.4991 -3.6869 -10.8491

JOB |

Energies

Energy Value Units
SCF Done: -850.717950523 Eh
Zero-point correction 0.354776 Eh
Thermal correction to Energy 0.374996 Eh
Thermal correction to Enthalpy 0.375940 Eh
Thermal correction to Gibbs Free Energy 0.302060 Eh
Sum of electronic and zero-point Energies -850.363175 Eh
Sum of electronic and thermal Energies -850.342955 Eh
Sum of electronic and thermal Enthalpies -850.342011 Eh
Sum of electronic and thermal Free Energies -850.415891 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 3.3768 5.0354 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0218 -110.9612 -113.1364 -8.4991 -3.6869 -10.8491

JOB |

Energies

Energy Value Units
SCF Done: -851.659370468 Eh

Energy Value Units
HF -851.6593705 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 3.4126 4.8864 6.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9444 -112.4320 -113.4972 -8.6519 -3.2454 -10.7347

Report data Creative Commons License
This HTML file Creative Commons License