GENERAL INFO

Title: 000124233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90921
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: -1033.10260402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7246 1.2162 2.8095 8.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4917 -110.0719 -112.1856 -6.9404 4.2291 -1.8883

JOB |

Energies

Energy Value Units
SCF Done: -1033.10262770 Eh
Zero-point correction 0.196488 Eh
Thermal correction to Energy 0.213595 Eh
Thermal correction to Enthalpy 0.214539 Eh
Thermal correction to Gibbs Free Energy 0.151671 Eh
Sum of electronic and zero-point Energies -1032.906140 Eh
Sum of electronic and thermal Energies -1032.889033 Eh
Sum of electronic and thermal Enthalpies -1032.888089 Eh
Sum of electronic and thermal Free Energies -1032.950957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7114 1.7734 2.5361 8.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0664 -110.8205 -111.5757 -5.9483 4.9596 -1.9565

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