GENERAL INFO

Title: /10 10_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474074
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16B2N3O4
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: -980.652807955 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6103 -2.6782 0.7677 5.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0090 -111.2840 -123.4895 -14.7830 -1.7627 -2.8024

JOB |

Energies

Energy Value Units
SCF Done: -980.652807955 Eh
Zero-point correction 0.285068 Eh
Thermal correction to Energy 0.306064 Eh
Thermal correction to Enthalpy 0.307008 Eh
Thermal correction to Gibbs Free Energy 0.231939 Eh
Sum of electronic and zero-point Energies -980.367740 Eh
Sum of electronic and thermal Energies -980.346744 Eh
Sum of electronic and thermal Enthalpies -980.345800 Eh
Sum of electronic and thermal Free Energies -980.420869 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6103 -2.6782 0.7677 5.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0090 -111.2840 -123.4895 -14.7830 -1.7627 -2.8024

JOB |

Energies

Energy Value Units
SCF Done: -981.737245603 Eh

Energy Value Units
HF -981.7372456 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4472 -2.6020 0.5877 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2892 -112.4488 -123.7308 -14.9504 -2.0661 -2.7262

Report data Creative Commons License
This HTML file Creative Commons License