GENERAL INFO

Title: /12 12_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474141
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BN6O2
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: -1005.29893050 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2824 -0.4477 -0.3232 12.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3807 -136.6238 -127.8248 10.4484 3.8166 3.0330

JOB |

Energies

Energy Value Units
SCF Done: -1005.29893050 Eh
Zero-point correction 0.252014 Eh
Thermal correction to Energy 0.272435 Eh
Thermal correction to Enthalpy 0.273379 Eh
Thermal correction to Gibbs Free Energy 0.200365 Eh
Sum of electronic and zero-point Energies -1005.046917 Eh
Sum of electronic and thermal Energies -1005.026496 Eh
Sum of electronic and thermal Enthalpies -1005.025551 Eh
Sum of electronic and thermal Free Energies -1005.098566 Eh

Spin

S^2

S**2 before annihilation = 0.7757

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2824 -0.4477 -0.3232 12.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3807 -136.6238 -127.8248 10.4484 3.8166 3.0330

JOB |

Energies

Energy Value Units
SCF Done: -1006.40484464 Eh

Energy Value Units
HF -1006.4048446 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3373 -0.3578 -0.3948 12.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1968 -138.2806 -128.7841 10.2912 3.9212 3.2915

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