GENERAL INFO

Title: /3 3_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474529
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: -1230.73634065 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5808 -8.0182 -5.2026 9.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8381 -129.4290 -139.8956 -15.7416 3.6361 1.6911

JOB |

Energies

Energy Value Units
SCF Done: -1230.73634065 Eh
Zero-point correction 0.263138 Eh
Thermal correction to Energy 0.287858 Eh
Thermal correction to Enthalpy 0.288802 Eh
Thermal correction to Gibbs Free Energy 0.205965 Eh
Sum of electronic and zero-point Energies -1230.473203 Eh
Sum of electronic and thermal Energies -1230.448482 Eh
Sum of electronic and thermal Enthalpies -1230.447538 Eh
Sum of electronic and thermal Free Energies -1230.530375 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5808 -8.0182 -5.2026 9.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8381 -129.4290 -139.8956 -15.7416 3.6361 1.6911

JOB |

Energies

Energy Value Units
SCF Done: -1232.10748114 Eh

Energy Value Units
HF -1232.1074811 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 -7.8777 -5.1065 9.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3266 -130.7802 -140.6373 -16.6186 4.5200 1.4882

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