GENERAL INFO

Title: 000207144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 O 4
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: -934.927769315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6114 -4.3375 -0.4865 5.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0968 -112.5215 -103.7610 3.4061 -8.0099 -5.3583

JOB |

Energies

Energy Value Units
SCF Done: -934.927824361 Eh
Zero-point correction 0.214445 Eh
Thermal correction to Energy 0.230578 Eh
Thermal correction to Enthalpy 0.231522 Eh
Thermal correction to Gibbs Free Energy 0.168571 Eh
Sum of electronic and zero-point Energies -934.713379 Eh
Sum of electronic and thermal Energies -934.697247 Eh
Sum of electronic and thermal Enthalpies -934.696302 Eh
Sum of electronic and thermal Free Energies -934.759253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8115 -4.1760 0.3525 5.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4687 -114.4394 -102.6908 -0.3462 -6.8095 -2.2737

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