GENERAL INFO

Title: /94 94_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476043
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: -850.722193567 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1102 2.1331 5.2443 7.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0382 -113.2792 -112.7939 -4.4719 -6.1859 -3.9702

JOB |

Energies

Energy Value Units
SCF Done: -850.722193567 Eh
Zero-point correction 0.353737 Eh
Thermal correction to Energy 0.373581 Eh
Thermal correction to Enthalpy 0.374525 Eh
Thermal correction to Gibbs Free Energy 0.302709 Eh
Sum of electronic and zero-point Energies -850.368456 Eh
Sum of electronic and thermal Energies -850.348612 Eh
Sum of electronic and thermal Enthalpies -850.347668 Eh
Sum of electronic and thermal Free Energies -850.419484 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1102 2.1331 5.2443 7.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0382 -113.2791 -112.7939 -4.4719 -6.1859 -3.9702

JOB |

Energies

Energy Value Units
SCF Done: -851.664759213 Eh

Energy Value Units
HF -851.6647592 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1933 2.0680 5.2437 7.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0054 -114.5668 -113.2115 -4.6517 -6.1489 -3.7289

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