GENERAL INFO

Title: 000133332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 2 O 5
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: -1011.22533931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4345 1.0332 -3.7925 7.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6665 -112.3286 -110.0823 4.2422 -13.0223 -6.8744

JOB |

Energies

Energy Value Units
SCF Done: -1011.22532822 Eh
Zero-point correction 0.238976 Eh
Thermal correction to Energy 0.257190 Eh
Thermal correction to Enthalpy 0.258134 Eh
Thermal correction to Gibbs Free Energy 0.191934 Eh
Sum of electronic and zero-point Energies -1010.986353 Eh
Sum of electronic and thermal Energies -1010.968139 Eh
Sum of electronic and thermal Enthalpies -1010.967194 Eh
Sum of electronic and thermal Free Energies -1011.033394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2904 1.6988 3.7953 7.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4735 -113.9163 -109.1758 0.3017 -11.8169 8.0845

Report data Creative Commons License
This HTML file Creative Commons License