GENERAL INFO

Title: 000195233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 3 N 1 O 6
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: -1116.44198183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 -1.2520 -0.1715 1.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2701 -106.2267 -104.4708 6.1116 0.8448 -7.4684

JOB |

Energies

Energy Value Units
SCF Done: -1116.44194586 Eh
Zero-point correction 0.216153 Eh
Thermal correction to Energy 0.234056 Eh
Thermal correction to Enthalpy 0.235000 Eh
Thermal correction to Gibbs Free Energy 0.169381 Eh
Sum of electronic and zero-point Energies -1116.225793 Eh
Sum of electronic and thermal Energies -1116.207890 Eh
Sum of electronic and thermal Enthalpies -1116.206946 Eh
Sum of electronic and thermal Free Energies -1116.272565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 -1.2290 -0.2897 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4803 -111.0055 -99.5813 -5.6421 -0.8087 5.1659

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