GENERAL INFO

Title: 000125745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 2 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: -1033.08444677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0290 2.2631 -0.0823 4.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5561 -117.0689 -104.8564 4.2049 -3.6012 -0.8530

JOB |

Energies

Energy Value Units
SCF Done: -1033.08441923 Eh
Zero-point correction 0.197898 Eh
Thermal correction to Energy 0.214758 Eh
Thermal correction to Enthalpy 0.215702 Eh
Thermal correction to Gibbs Free Energy 0.152071 Eh
Sum of electronic and zero-point Energies -1032.886521 Eh
Sum of electronic and thermal Energies -1032.869661 Eh
Sum of electronic and thermal Enthalpies -1032.868717 Eh
Sum of electronic and thermal Free Energies -1032.932348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0092 -2.2965 0.1183 4.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9688 -116.7501 -105.1027 4.5507 3.1678 1.9104

Report data Creative Commons License
This HTML file Creative Commons License