GENERAL INFO

Title: /19 19_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474295
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.930585156 Eh

Spin

S^2

S**2 before annihilation = 0.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4196 -6.6145 0.4496 8.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5093 -121.8005 -96.2599 6.4547 1.3281 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -856.930585156 Eh
Zero-point correction 0.230193 Eh
Thermal correction to Energy 0.247523 Eh
Thermal correction to Enthalpy 0.248467 Eh
Thermal correction to Gibbs Free Energy 0.181671 Eh
Sum of electronic and zero-point Energies -856.700392 Eh
Sum of electronic and thermal Energies -856.683062 Eh
Sum of electronic and thermal Enthalpies -856.682118 Eh
Sum of electronic and thermal Free Energies -856.748914 Eh

Spin

S^2

S**2 before annihilation = 0.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4196 -6.6145 0.4496 8.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5093 -121.8005 -96.2599 6.4547 1.3281 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -857.878588388 Eh

Energy Value Units
HF -857.8785884 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4193 -6.7626 0.5564 8.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0179 -123.8021 -97.0931 6.8466 1.1427 -0.0645

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