GENERAL INFO

Title: /12 12_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474139
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: -1194.85896075 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0440 -2.7675 -2.2871 7.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8845 -130.7528 -127.5246 7.0686 0.4036 5.0217

JOB |

Energies

Energy Value Units
SCF Done: -1194.85896075 Eh
Zero-point correction 0.287575 Eh
Thermal correction to Energy 0.312362 Eh
Thermal correction to Enthalpy 0.313306 Eh
Thermal correction to Gibbs Free Energy 0.228874 Eh
Sum of electronic and zero-point Energies -1194.571386 Eh
Sum of electronic and thermal Energies -1194.546599 Eh
Sum of electronic and thermal Enthalpies -1194.545655 Eh
Sum of electronic and thermal Free Energies -1194.630086 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0440 -2.7675 -2.2871 7.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8845 -130.7528 -127.5246 7.0686 0.4036 5.0217

JOB |

Energies

Energy Value Units
SCF Done: -1196.18500383 Eh

Energy Value Units
HF -1196.1850038 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0036 -2.5852 -2.1137 7.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4908 -131.8932 -128.7439 6.9151 0.5033 5.4592

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