GENERAL INFO

Title: 000074017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 5 N 1 O 1
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: -856.798681411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 -0.0009 -0.0783 0.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9293 -77.7498 -68.3215 0.0046 -0.2505 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -856.798682314 Eh
Zero-point correction 0.051814 Eh
Thermal correction to Energy 0.062583 Eh
Thermal correction to Enthalpy 0.063527 Eh
Thermal correction to Gibbs Free Energy 0.014911 Eh
Sum of electronic and zero-point Energies -856.746869 Eh
Sum of electronic and thermal Energies -856.736099 Eh
Sum of electronic and thermal Enthalpies -856.735155 Eh
Sum of electronic and thermal Free Energies -856.783771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2509 0.0006 -0.0764 0.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9427 -77.7499 -68.3245 0.0013 0.3366 0.0133

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