GENERAL INFO

Title: 000266059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F3NO7
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: -1346.22187865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7795 1.4922 -1.1872 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6537 -124.0509 -141.8253 0.9870 1.0030 -16.7042

JOB |

Energies

Energy Value Units
SCF Done: -1346.22186643 Eh
Zero-point correction 0.284648 Eh
Thermal correction to Energy 0.308477 Eh
Thermal correction to Enthalpy 0.309421 Eh
Thermal correction to Gibbs Free Energy 0.227936 Eh
Sum of electronic and zero-point Energies -1345.937219 Eh
Sum of electronic and thermal Energies -1345.913390 Eh
Sum of electronic and thermal Enthalpies -1345.912445 Eh
Sum of electronic and thermal Free Energies -1345.993930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9543 -1.2257 -0.6503 5.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5372 -124.0014 -141.9038 -1.6024 -1.3235 16.7741

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