GENERAL INFO

Title: 000287112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13FN4O4
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: -1045.42869542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 0.4663 -1.3822 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6100 -117.9065 -129.7606 -16.8472 -0.4899 4.8258

JOB |

Energies

Energy Value Units
SCF Done: -1045.42866192 Eh
Zero-point correction 0.245762 Eh
Thermal correction to Energy 0.263639 Eh
Thermal correction to Enthalpy 0.264583 Eh
Thermal correction to Gibbs Free Energy 0.199026 Eh
Sum of electronic and zero-point Energies -1045.182900 Eh
Sum of electronic and thermal Energies -1045.165023 Eh
Sum of electronic and thermal Enthalpies -1045.164079 Eh
Sum of electronic and thermal Free Energies -1045.229636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.3887 -1.3676 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6512 -117.0363 -130.0074 -17.0873 0.8653 3.7104

Report data Creative Commons License
This HTML file Creative Commons License