GENERAL INFO

Title: /70 70_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475509
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.259691132 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7719 -2.6536 -3.2692 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6417 -86.0749 -112.7902 7.8537 3.4911 -0.5746

JOB |

Energies

Energy Value Units
SCF Done: -826.259691132 Eh
Zero-point correction 0.283580 Eh
Thermal correction to Energy 0.304122 Eh
Thermal correction to Enthalpy 0.305066 Eh
Thermal correction to Gibbs Free Energy 0.232126 Eh
Sum of electronic and zero-point Energies -825.976111 Eh
Sum of electronic and thermal Energies -825.955569 Eh
Sum of electronic and thermal Enthalpies -825.954625 Eh
Sum of electronic and thermal Free Energies -826.027565 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7719 -2.6536 -3.2692 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6417 -86.0749 -112.7902 7.8537 3.4911 -0.5746

JOB |

Energies

Energy Value Units
SCF Done: -827.180607754 Eh

Energy Value Units
HF -827.1806078 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8421 -2.6221 -3.1863 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4284 -87.4572 -113.4157 7.6114 3.8612 -0.3272

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