GENERAL INFO

Title: 000291637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10F3NO5
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: -1040.13946923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0453 -3.1352 1.7901 6.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0889 -85.8747 -108.8706 3.8907 -3.5028 8.1998

JOB |

Energies

Energy Value Units
SCF Done: -1040.13945850 Eh
Zero-point correction 0.186656 Eh
Thermal correction to Energy 0.205164 Eh
Thermal correction to Enthalpy 0.206109 Eh
Thermal correction to Gibbs Free Energy 0.135239 Eh
Sum of electronic and zero-point Energies -1039.952803 Eh
Sum of electronic and thermal Energies -1039.934294 Eh
Sum of electronic and thermal Enthalpies -1039.933350 Eh
Sum of electronic and thermal Free Energies -1040.004220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1861 2.8787 -1.8189 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6216 -86.9642 -108.2474 -5.1643 2.8258 9.1562

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