GENERAL INFO

Title: 000164940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -858.740532819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4714 1.0056 0.0676 4.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8529 -110.9081 -94.2247 -19.5785 0.8154 0.3821

JOB |

Energies

Energy Value Units
SCF Done: -858.740595525 Eh
Zero-point correction 0.200530 Eh
Thermal correction to Energy 0.215550 Eh
Thermal correction to Enthalpy 0.216495 Eh
Thermal correction to Gibbs Free Energy 0.156707 Eh
Sum of electronic and zero-point Energies -858.540066 Eh
Sum of electronic and thermal Energies -858.525045 Eh
Sum of electronic and thermal Enthalpies -858.524101 Eh
Sum of electronic and thermal Free Energies -858.583888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4419 1.0769 0.3441 4.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1607 -111.5369 -94.6321 -19.2904 -2.1796 -2.7564

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