GENERAL INFO

Title: 000009551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 3 N 1 O 2
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: -542.191840341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 0.0065 0.1110 1.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1854 -40.8718 -36.4521 0.0037 0.0308 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -542.191840276 Eh
Zero-point correction 0.022967 Eh
Thermal correction to Energy 0.028455 Eh
Thermal correction to Enthalpy 0.029399 Eh
Thermal correction to Gibbs Free Energy -0.006704 Eh
Sum of electronic and zero-point Energies -542.168873 Eh
Sum of electronic and thermal Energies -542.163386 Eh
Sum of electronic and thermal Enthalpies -542.162441 Eh
Sum of electronic and thermal Free Energies -542.198544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0433 0.0038 -0.1119 1.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2952 -40.8718 -36.4518 -0.0018 0.0227 -0.0006

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