GENERAL INFO

Title: 000268359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F7NO4
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: -1323.46461492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3087 -3.9965 -2.9794 4.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5147 -115.9020 -104.6877 -5.2870 -7.8429 4.1588

JOB |

Energies

Energy Value Units
SCF Done: -1323.46463191 Eh
Zero-point correction 0.143890 Eh
Thermal correction to Energy 0.162901 Eh
Thermal correction to Enthalpy 0.163846 Eh
Thermal correction to Gibbs Free Energy 0.093964 Eh
Sum of electronic and zero-point Energies -1323.320742 Eh
Sum of electronic and thermal Energies -1323.301731 Eh
Sum of electronic and thermal Enthalpies -1323.300786 Eh
Sum of electronic and thermal Free Energies -1323.370668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2765 -3.7018 -3.3411 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5713 -117.0991 -103.7623 -4.7915 -8.3588 2.7883

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