GENERAL INFO

Title: /90 90_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475963
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: -850.728984750 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -0.4414 -0.9723 1.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9065 -101.3691 -113.0972 0.6723 -7.9267 0.2938

JOB |

Energies

Energy Value Units
SCF Done: -850.728984750 Eh
Zero-point correction 0.355315 Eh
Thermal correction to Energy 0.375761 Eh
Thermal correction to Enthalpy 0.376705 Eh
Thermal correction to Gibbs Free Energy 0.303686 Eh
Sum of electronic and zero-point Energies -850.373669 Eh
Sum of electronic and thermal Energies -850.353224 Eh
Sum of electronic and thermal Enthalpies -850.352280 Eh
Sum of electronic and thermal Free Energies -850.425299 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -0.4414 -0.9722 1.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9065 -101.3691 -113.0972 0.6723 -7.9268 0.2938

JOB |

Energies

Energy Value Units
SCF Done: -851.669682315 Eh

Energy Value Units
HF -851.6696823 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3131 -0.3541 -0.6765 0.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0524 -102.8865 -113.4722 0.7074 -8.1712 0.4326

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