GENERAL INFO

Title: /1 1_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474056
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BN5O3
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: -1063.23145937 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0394 -3.7507 1.5951 15.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4414 -147.7485 -138.6383 -8.2140 5.1027 -9.8505

JOB |

Energies

Energy Value Units
SCF Done: -1063.23145937 Eh
Zero-point correction 0.243985 Eh
Thermal correction to Energy 0.265980 Eh
Thermal correction to Enthalpy 0.266924 Eh
Thermal correction to Gibbs Free Energy 0.188651 Eh
Sum of electronic and zero-point Energies -1062.987474 Eh
Sum of electronic and thermal Energies -1062.965480 Eh
Sum of electronic and thermal Enthalpies -1062.964536 Eh
Sum of electronic and thermal Free Energies -1063.042809 Eh

Spin

S^2

S**2 before annihilation = 0.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0394 -3.7507 1.5951 15.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4414 -147.7485 -138.6383 -8.2140 5.1027 -9.8505

JOB |

Energies

Energy Value Units
SCF Done: -1064.40475809 Eh

Energy Value Units
HF -1064.4047581 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4433 -3.8483 1.5961 15.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1799 -149.1371 -139.8391 -8.3264 5.1411 -10.1906

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