GENERAL INFO

Title: /71 71_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475549
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.166427587 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 5.0711 0.7903 6.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4384 -71.0000 -76.9741 -3.2886 10.3747 2.9870

JOB |

Energies

Energy Value Units
SCF Done: -558.166427587 Eh
Zero-point correction 0.194698 Eh
Thermal correction to Energy 0.206741 Eh
Thermal correction to Enthalpy 0.207686 Eh
Thermal correction to Gibbs Free Energy 0.155184 Eh
Sum of electronic and zero-point Energies -557.971730 Eh
Sum of electronic and thermal Energies -557.959686 Eh
Sum of electronic and thermal Enthalpies -557.958742 Eh
Sum of electronic and thermal Free Energies -558.011244 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 5.0711 0.7903 6.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4384 -71.0000 -76.9741 -3.2886 10.3747 2.9870

JOB |

Energies

Energy Value Units
SCF Done: -558.783192656 Eh

Energy Value Units
HF -558.7831927 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5405 4.8354 0.9273 6.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5952 -71.1628 -77.6644 -3.5053 10.6918 2.9667

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