GENERAL INFO

Title: /10 10_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474073
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: -980.774892757 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3976 0.6744 2.6241 6.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0316 -113.5976 -117.3523 11.0748 4.9095 -5.2012

JOB |

Energies

Energy Value Units
SCF Done: -980.774892757 Eh
Zero-point correction 0.288540 Eh
Thermal correction to Energy 0.309689 Eh
Thermal correction to Enthalpy 0.310633 Eh
Thermal correction to Gibbs Free Energy 0.234514 Eh
Sum of electronic and zero-point Energies -980.486353 Eh
Sum of electronic and thermal Energies -980.465204 Eh
Sum of electronic and thermal Enthalpies -980.464259 Eh
Sum of electronic and thermal Free Energies -980.540378 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3976 0.6744 2.6241 6.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0316 -113.5976 -117.3523 11.0748 4.9095 -5.2012

JOB |

Energies

Energy Value Units
SCF Done: -981.857984754 Eh

Energy Value Units
HF -981.8579848 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3044 0.7836 2.4956 6.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6371 -114.3840 -118.3176 11.4260 4.4236 -5.4464

Report data Creative Commons License
This HTML file Creative Commons License