GENERAL INFO

Title: 000149466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 3 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: -1248.81973759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3033 -2.5140 4.2617 8.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3373 -133.2084 -126.2535 -3.6629 8.9315 -12.3059

JOB |

Energies

Energy Value Units
SCF Done: -1248.81966446 Eh
Zero-point correction 0.250674 Eh
Thermal correction to Energy 0.271662 Eh
Thermal correction to Enthalpy 0.272606 Eh
Thermal correction to Gibbs Free Energy 0.199159 Eh
Sum of electronic and zero-point Energies -1248.568990 Eh
Sum of electronic and thermal Energies -1248.548003 Eh
Sum of electronic and thermal Enthalpies -1248.547059 Eh
Sum of electronic and thermal Free Energies -1248.620506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5589 -2.5272 -3.7807 8.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7049 -134.9148 -126.5836 2.9660 10.5774 11.3625

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