GENERAL INFO

Title: 000283341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8F7NO4
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: -1324.63360834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0359 1.6261 1.6581 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3659 -120.7187 -106.0296 2.9576 -4.6205 0.5794

JOB |

Energies

Energy Value Units
SCF Done: -1324.63358262 Eh
Zero-point correction 0.165413 Eh
Thermal correction to Energy 0.185426 Eh
Thermal correction to Enthalpy 0.186370 Eh
Thermal correction to Gibbs Free Energy 0.113925 Eh
Sum of electronic and zero-point Energies -1324.468170 Eh
Sum of electronic and thermal Energies -1324.448157 Eh
Sum of electronic and thermal Enthalpies -1324.447213 Eh
Sum of electronic and thermal Free Energies -1324.519657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0724 1.3593 1.8624 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5503 -120.6705 -106.1372 3.4507 -4.1510 -1.5972

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