GENERAL INFO

Title: 000195588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 2 N 1 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: -902.657064576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4679 2.4428 -1.2464 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0349 -93.9508 -89.5969 -0.4875 -10.9404 6.8108

JOB |

Energies

Energy Value Units
SCF Done: -902.657080376 Eh
Zero-point correction 0.174866 Eh
Thermal correction to Energy 0.190916 Eh
Thermal correction to Enthalpy 0.191860 Eh
Thermal correction to Gibbs Free Energy 0.130943 Eh
Sum of electronic and zero-point Energies -902.482215 Eh
Sum of electronic and thermal Energies -902.466164 Eh
Sum of electronic and thermal Enthalpies -902.465220 Eh
Sum of electronic and thermal Free Energies -902.526138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2540 2.8985 0.9929 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4906 -94.6255 -89.3746 -1.3496 -11.2480 -5.5606

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