GENERAL INFO

Title: 000067757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 9 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: -1179.76137348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6120 -0.2209 0.0322 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8443 -83.9466 -85.0162 0.1934 0.3885 -0.3031

JOB |

Energies

Energy Value Units
SCF Done: -1179.76137315 Eh
Zero-point correction 0.052498 Eh
Thermal correction to Energy 0.066458 Eh
Thermal correction to Enthalpy 0.067402 Eh
Thermal correction to Gibbs Free Energy 0.010450 Eh
Sum of electronic and zero-point Energies -1179.708875 Eh
Sum of electronic and thermal Energies -1179.694915 Eh
Sum of electronic and thermal Enthalpies -1179.693971 Eh
Sum of electronic and thermal Free Energies -1179.750923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 0.2205 -0.0605 0.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8319 -84.0424 -84.9176 -0.2523 -0.3576 -0.4296

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