GENERAL INFO

Title: 000119351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 F 1 N 2 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: -595.516580190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4314 2.1583 1.2292 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8680 -63.1246 -66.7899 -9.1461 -3.2519 -4.8104

JOB |

Energies

Energy Value Units
SCF Done: -595.516561822 Eh
Zero-point correction 0.197417 Eh
Thermal correction to Energy 0.210732 Eh
Thermal correction to Enthalpy 0.211676 Eh
Thermal correction to Gibbs Free Energy 0.156289 Eh
Sum of electronic and zero-point Energies -595.319145 Eh
Sum of electronic and thermal Energies -595.305830 Eh
Sum of electronic and thermal Enthalpies -595.304886 Eh
Sum of electronic and thermal Free Energies -595.360273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3238 2.2550 1.3459 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7455 -63.2378 -66.3041 -9.3301 -2.4911 -4.5320

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