GENERAL INFO

Title: /15 15_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474203
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15B2N4O4
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: -958.731664824 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2330 -9.7263 1.3135 10.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6489 -106.0927 -112.1803 -4.4168 7.1876 -3.7204

JOB |

Energies

Energy Value Units
SCF Done: -958.731664824 Eh
Zero-point correction 0.271531 Eh
Thermal correction to Energy 0.292055 Eh
Thermal correction to Enthalpy 0.292999 Eh
Thermal correction to Gibbs Free Energy 0.219093 Eh
Sum of electronic and zero-point Energies -958.460133 Eh
Sum of electronic and thermal Energies -958.439610 Eh
Sum of electronic and thermal Enthalpies -958.438666 Eh
Sum of electronic and thermal Free Energies -958.512572 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2330 -9.7263 1.3135 10.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6489 -106.0927 -112.1803 -4.4168 7.1876 -3.7204

JOB |

Energies

Energy Value Units
SCF Done: -959.793258886 Eh

Energy Value Units
HF -959.7932589 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1758 -9.6057 1.1460 9.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9815 -106.6563 -113.4167 -4.0614 7.2247 -4.1937

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