GENERAL INFO

Title: 000294260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F6NO
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: -1229.67662462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1204 4.0368 0.9751 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6302 -108.7088 -124.3935 -2.8231 -4.4962 -6.8969

JOB |

Energies

Energy Value Units
SCF Done: -1229.67662210 Eh
Zero-point correction 0.220215 Eh
Thermal correction to Energy 0.239693 Eh
Thermal correction to Enthalpy 0.240637 Eh
Thermal correction to Gibbs Free Energy 0.171531 Eh
Sum of electronic and zero-point Energies -1229.456407 Eh
Sum of electronic and thermal Energies -1229.436929 Eh
Sum of electronic and thermal Enthalpies -1229.435985 Eh
Sum of electronic and thermal Free Energies -1229.505091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0554 4.0343 -1.0552 4.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0312 -108.7491 -124.6457 2.1281 -4.2203 6.6148

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