GENERAL INFO

Title: 000065561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38439
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: -1033.07336258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8671 -3.7210 -2.3754 5.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9285 -108.0561 -102.6806 25.7483 11.4129 3.0359

JOB |

Energies

Energy Value Units
SCF Done: -1033.07329192 Eh
Zero-point correction 0.196744 Eh
Thermal correction to Energy 0.213884 Eh
Thermal correction to Enthalpy 0.214828 Eh
Thermal correction to Gibbs Free Energy 0.150564 Eh
Sum of electronic and zero-point Energies -1032.876548 Eh
Sum of electronic and thermal Energies -1032.859408 Eh
Sum of electronic and thermal Enthalpies -1032.858464 Eh
Sum of electronic and thermal Free Energies -1032.922728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8206 3.3776 2.9047 5.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1170 -109.0965 -101.5479 -23.5111 -14.0079 2.4739

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