GENERAL INFO

Title: 000240980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12FN3O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -914.057493139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 4.0462 3.5181 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7077 -98.5751 -107.1165 0.5282 -8.8985 -6.7423

JOB |

Energies

Energy Value Units
SCF Done: -914.057522575 Eh
Zero-point correction 0.217962 Eh
Thermal correction to Energy 0.234218 Eh
Thermal correction to Enthalpy 0.235162 Eh
Thermal correction to Gibbs Free Energy 0.173825 Eh
Sum of electronic and zero-point Energies -913.839561 Eh
Sum of electronic and thermal Energies -913.823305 Eh
Sum of electronic and thermal Enthalpies -913.822361 Eh
Sum of electronic and thermal Free Energies -913.883698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4613 -5.4493 -0.8585 6.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3409 -111.7927 -96.0252 -4.2968 3.8132 3.2661

Report data Creative Commons License
This HTML file Creative Commons License