GENERAL INFO

Title: /19 19_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474294
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.904723990 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6783 -4.3936 -1.1192 11.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4833 -107.1227 -98.2868 -2.5124 -4.6419 8.5160

JOB |

Energies

Energy Value Units
SCF Done: -856.904723990 Eh
Zero-point correction 0.230583 Eh
Thermal correction to Energy 0.247350 Eh
Thermal correction to Enthalpy 0.248294 Eh
Thermal correction to Gibbs Free Energy 0.182996 Eh
Sum of electronic and zero-point Energies -856.674141 Eh
Sum of electronic and thermal Energies -856.657374 Eh
Sum of electronic and thermal Enthalpies -856.656430 Eh
Sum of electronic and thermal Free Energies -856.721728 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6783 -4.3936 -1.1192 11.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4833 -107.1227 -98.2868 -2.5124 -4.6419 8.5160

JOB |

Energies

Energy Value Units
SCF Done: -857.852666634 Eh

Energy Value Units
HF -857.8526666 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8552 -4.4302 -1.0526 11.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5145 -108.1303 -98.8989 -2.3987 -4.7403 8.7505

Report data Creative Commons License
This HTML file Creative Commons License