GENERAL INFO

Title: /8 8_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475704
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H15BN5O4
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: -1216.97464467 Eh

Spin

S^2

S**2 before annihilation = 0.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6972 -0.4767 -1.6129 12.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9848 -141.3755 -147.9085 -9.9066 6.9396 7.8329

JOB |

Energies

Energy Value Units
SCF Done: -1216.97464467 Eh
Zero-point correction 0.307916 Eh
Thermal correction to Energy 0.333335 Eh
Thermal correction to Enthalpy 0.334279 Eh
Thermal correction to Gibbs Free Energy 0.247292 Eh
Sum of electronic and zero-point Energies -1216.666729 Eh
Sum of electronic and thermal Energies -1216.641310 Eh
Sum of electronic and thermal Enthalpies -1216.640366 Eh
Sum of electronic and thermal Free Energies -1216.727353 Eh

Spin

S^2

S**2 before annihilation = 0.7741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6972 -0.4767 -1.6129 12.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9848 -141.3754 -147.9085 -9.9066 6.9396 7.8329

JOB |

Energies

Energy Value Units
SCF Done: -1218.32077499 Eh

Energy Value Units
HF -1218.320775 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8998 -0.4756 -1.5558 13.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8235 -142.3170 -149.4188 -9.8966 7.1018 8.5037

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