GENERAL INFO

Title: 000234866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9FN2O2
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: -745.400867092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 -2.5685 0.3206 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4500 -82.3434 -90.9904 1.5064 6.2490 -1.8771

JOB |

Energies

Energy Value Units
SCF Done: -745.400877307 Eh
Zero-point correction 0.176845 Eh
Thermal correction to Energy 0.189755 Eh
Thermal correction to Enthalpy 0.190699 Eh
Thermal correction to Gibbs Free Energy 0.136855 Eh
Sum of electronic and zero-point Energies -745.224033 Eh
Sum of electronic and thermal Energies -745.211122 Eh
Sum of electronic and thermal Enthalpies -745.210178 Eh
Sum of electronic and thermal Free Energies -745.264022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 0.5097 2.5383 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5502 -90.0097 -82.2794 5.3953 0.2232 1.1628

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