GENERAL INFO

Title: 000009427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2 O 6
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: -1009.07448827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0140 -0.7684 -2.9631 4.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7580 -102.0740 -103.1538 17.1568 9.1624 8.2952

JOB |

Energies

Energy Value Units
SCF Done: -1009.07447138 Eh
Zero-point correction 0.210524 Eh
Thermal correction to Energy 0.226957 Eh
Thermal correction to Enthalpy 0.227902 Eh
Thermal correction to Gibbs Free Energy 0.166376 Eh
Sum of electronic and zero-point Energies -1008.863948 Eh
Sum of electronic and thermal Energies -1008.847514 Eh
Sum of electronic and thermal Enthalpies -1008.846570 Eh
Sum of electronic and thermal Free Energies -1008.908096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8642 0.9133 3.0683 4.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2986 -99.8212 -101.4511 -11.8592 -8.5559 9.5022

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