GENERAL INFO

Title: 000298943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4F3NO3
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: -1000.34224908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6246 -6.6308 0.2325 7.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0650 -102.0534 -105.8493 -11.0647 -0.7387 1.7157

JOB |

Energies

Energy Value Units
SCF Done: -1000.34224585 Eh
Zero-point correction 0.128646 Eh
Thermal correction to Energy 0.143666 Eh
Thermal correction to Enthalpy 0.144610 Eh
Thermal correction to Gibbs Free Energy 0.084038 Eh
Sum of electronic and zero-point Energies -1000.213600 Eh
Sum of electronic and thermal Energies -1000.198580 Eh
Sum of electronic and thermal Enthalpies -1000.197636 Eh
Sum of electronic and thermal Free Energies -1000.258208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4626 -6.2364 -0.1636 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6226 -104.7131 -105.8194 11.9224 -0.9337 -1.3225

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