GENERAL INFO

Title: 000249969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F3NO5
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: -1267.18229427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6260 -1.7551 -3.5832 7.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6459 -141.7830 -129.2315 10.5772 -3.5033 4.8098

JOB |

Energies

Energy Value Units
SCF Done: -1267.18230115 Eh
Zero-point correction 0.199447 Eh
Thermal correction to Energy 0.219213 Eh
Thermal correction to Enthalpy 0.220158 Eh
Thermal correction to Gibbs Free Energy 0.148045 Eh
Sum of electronic and zero-point Energies -1266.982854 Eh
Sum of electronic and thermal Energies -1266.963088 Eh
Sum of electronic and thermal Enthalpies -1266.962144 Eh
Sum of electronic and thermal Free Energies -1267.034256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1697 0.2147 -2.8929 7.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8419 -143.3642 -128.4360 10.3588 3.3599 -4.1415

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