GENERAL INFO

Title: 000067839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 11 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: -1417.40508031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0068 0.0544 0.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2146 -102.9526 -101.9819 -0.0295 0.1479 -0.1080

JOB |

Energies

Energy Value Units
SCF Done: -1417.40505942 Eh
Zero-point correction 0.065595 Eh
Thermal correction to Energy 0.081583 Eh
Thermal correction to Enthalpy 0.082527 Eh
Thermal correction to Gibbs Free Energy 0.021656 Eh
Sum of electronic and zero-point Energies -1417.339464 Eh
Sum of electronic and thermal Energies -1417.323476 Eh
Sum of electronic and thermal Enthalpies -1417.322532 Eh
Sum of electronic and thermal Free Energies -1417.383403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0016 0.0547 0.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2186 -102.9654 -101.9664 -0.0112 -0.1476 0.0098

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