GENERAL INFO

Title: 000072264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 2 N 3 O 3
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: -938.067744112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5917 -9.3263 -3.1847 9.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2360 -101.9836 -95.7671 -7.5956 8.4214 8.5538

JOB |

Energies

Energy Value Units
SCF Done: -938.067709684 Eh
Zero-point correction 0.206060 Eh
Thermal correction to Energy 0.221776 Eh
Thermal correction to Enthalpy 0.222721 Eh
Thermal correction to Gibbs Free Energy 0.162081 Eh
Sum of electronic and zero-point Energies -937.861650 Eh
Sum of electronic and thermal Energies -937.845933 Eh
Sum of electronic and thermal Enthalpies -937.844989 Eh
Sum of electronic and thermal Free Energies -937.905629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4367 8.7639 -3.3230 9.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4848 -106.3060 -94.9012 -6.4463 -6.7225 -8.4248

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