GENERAL INFO

Title: /3 3_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474528
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BN6O5
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: -1230.80609226 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7194 -11.2226 0.9284 14.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6884 -131.8209 -134.5218 2.9416 -2.7576 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -1230.80609226 Eh
Zero-point correction 0.266950 Eh
Thermal correction to Energy 0.290929 Eh
Thermal correction to Enthalpy 0.291873 Eh
Thermal correction to Gibbs Free Energy 0.211080 Eh
Sum of electronic and zero-point Energies -1230.539142 Eh
Sum of electronic and thermal Energies -1230.515163 Eh
Sum of electronic and thermal Enthalpies -1230.514219 Eh
Sum of electronic and thermal Free Energies -1230.595012 Eh

Spin

S^2

S**2 before annihilation = 0.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7194 -11.2226 0.9284 14.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6883 -131.8209 -134.5218 2.9416 -2.7576 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -1232.17590691 Eh

Energy Value Units
HF -1232.1759069 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9865 -11.3987 0.9480 14.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9545 -133.0394 -135.6491 2.8388 -2.2536 1.3155

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