GENERAL INFO

Title: /12 12_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474138
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BN6O4
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: -1194.92989840 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1574 -9.1010 -0.0813 15.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2171 -140.1081 -138.1847 13.8169 4.4014 -3.7680

JOB |

Energies

Energy Value Units
SCF Done: -1194.92989840 Eh
Zero-point correction 0.290990 Eh
Thermal correction to Energy 0.315680 Eh
Thermal correction to Enthalpy 0.316624 Eh
Thermal correction to Gibbs Free Energy 0.232005 Eh
Sum of electronic and zero-point Energies -1194.638908 Eh
Sum of electronic and thermal Energies -1194.614219 Eh
Sum of electronic and thermal Enthalpies -1194.613275 Eh
Sum of electronic and thermal Free Energies -1194.697893 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1573 -9.1010 -0.0813 15.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2171 -140.1081 -138.1847 13.8169 4.4014 -3.7680

JOB |

Energies

Energy Value Units
SCF Done: -1196.25433574 Eh

Energy Value Units
HF -1196.2543357 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3649 -9.1399 -0.2191 16.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5536 -141.7422 -139.4052 13.8456 4.5433 -3.8765

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