GENERAL INFO

Title: 000294101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F6NO4
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: -1377.71541506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 2.0184 2.5427 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0002 -133.6610 -122.2690 -8.3680 2.8732 -0.9152

JOB |

Energies

Energy Value Units
SCF Done: -1377.71529596 Eh
Zero-point correction 0.196774 Eh
Thermal correction to Energy 0.217074 Eh
Thermal correction to Enthalpy 0.218018 Eh
Thermal correction to Gibbs Free Energy 0.146530 Eh
Sum of electronic and zero-point Energies -1377.518522 Eh
Sum of electronic and thermal Energies -1377.498222 Eh
Sum of electronic and thermal Enthalpies -1377.497278 Eh
Sum of electronic and thermal Free Energies -1377.568766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 -1.2677 2.9906 3.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7148 -131.4386 -124.0975 -7.5951 1.5965 3.7534

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