GENERAL INFO

Title: 000280459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F3NO6
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: -1271.06894572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9764 0.2767 1.6290 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6560 -112.7684 -134.2279 -0.9464 -6.8479 -0.2640

JOB |

Energies

Energy Value Units
SCF Done: -1271.06884642 Eh
Zero-point correction 0.280836 Eh
Thermal correction to Energy 0.303594 Eh
Thermal correction to Enthalpy 0.304538 Eh
Thermal correction to Gibbs Free Energy 0.224929 Eh
Sum of electronic and zero-point Energies -1270.788011 Eh
Sum of electronic and thermal Energies -1270.765253 Eh
Sum of electronic and thermal Enthalpies -1270.764308 Eh
Sum of electronic and thermal Free Energies -1270.843918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0322 -0.3320 1.5481 2.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3516 -113.6542 -133.4805 2.8177 7.0942 3.3239

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