GENERAL INFO

Title: /15 15_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474207
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13B2N4O2
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: -769.129951205 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2917 7.9536 -0.7284 8.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9256 -82.2858 -99.1186 -8.1889 4.5629 1.8904

JOB |

Energies

Energy Value Units
SCF Done: -769.129951205 Eh
Zero-point correction 0.232737 Eh
Thermal correction to Energy 0.249914 Eh
Thermal correction to Enthalpy 0.250858 Eh
Thermal correction to Gibbs Free Energy 0.184189 Eh
Sum of electronic and zero-point Energies -768.897214 Eh
Sum of electronic and thermal Energies -768.880037 Eh
Sum of electronic and thermal Enthalpies -768.879093 Eh
Sum of electronic and thermal Free Energies -768.945762 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2917 7.9536 -0.7284 8.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9255 -82.2858 -99.1186 -8.1890 4.5629 1.8904

JOB |

Energies

Energy Value Units
SCF Done: -769.974194321 Eh

Energy Value Units
HF -769.9741943 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1893 7.7470 -0.7306 8.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3231 -82.2581 -100.1920 -8.0452 4.4780 1.8760

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