GENERAL INFO

Title: /99 99_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476137
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O4
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: -903.598059188 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0819 1.9297 -1.1769 6.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3948 -113.3728 -119.6326 -16.2864 12.4292 7.9567

JOB |

Energies

Energy Value Units
SCF Done: -903.598059188 Eh
Zero-point correction 0.319774 Eh
Thermal correction to Energy 0.341759 Eh
Thermal correction to Enthalpy 0.342703 Eh
Thermal correction to Gibbs Free Energy 0.266638 Eh
Sum of electronic and zero-point Energies -903.278285 Eh
Sum of electronic and thermal Energies -903.256301 Eh
Sum of electronic and thermal Enthalpies -903.255356 Eh
Sum of electronic and thermal Free Energies -903.331421 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0819 1.9297 -1.1769 6.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3948 -113.3728 -119.6326 -16.2864 12.4293 7.9567

JOB |

Energies

Energy Value Units
SCF Done: -904.599192986 Eh

Energy Value Units
HF -904.599193 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9594 1.8309 -1.0991 6.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6585 -114.4884 -120.8265 -16.1686 12.3253 7.5319

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