GENERAL INFO

Title: /19 19_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474292
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN4O5
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: -1046.46480080 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1802 -4.7273 2.3404 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4269 -125.0447 -127.8676 -3.9526 -6.5432 -6.8187

JOB |

Energies

Energy Value Units
SCF Done: -1046.46480080 Eh
Zero-point correction 0.266063 Eh
Thermal correction to Energy 0.286967 Eh
Thermal correction to Enthalpy 0.287911 Eh
Thermal correction to Gibbs Free Energy 0.212610 Eh
Sum of electronic and zero-point Energies -1046.198738 Eh
Sum of electronic and thermal Energies -1046.177834 Eh
Sum of electronic and thermal Enthalpies -1046.176890 Eh
Sum of electronic and thermal Free Energies -1046.252191 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1802 -4.7273 2.3404 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4270 -125.0447 -127.8676 -3.9526 -6.5432 -6.8187

JOB |

Energies

Energy Value Units
SCF Done: -1047.63253400 Eh

Energy Value Units
HF -1047.632534 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1364 -4.7434 2.3222 6.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3906 -126.3516 -129.3522 -3.4902 -6.9815 -6.8811

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