GENERAL INFO

Title: 000068969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 F 1 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: -426.999484420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 -2.2602 -1.1500 2.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9175 -47.2946 -47.4325 -11.3397 -1.4367 -0.9772

JOB |

Energies

Energy Value Units
SCF Done: -426.999491960 Eh
Zero-point correction 0.171103 Eh
Thermal correction to Energy 0.181498 Eh
Thermal correction to Enthalpy 0.182442 Eh
Thermal correction to Gibbs Free Energy 0.134076 Eh
Sum of electronic and zero-point Energies -426.828389 Eh
Sum of electronic and thermal Energies -426.817994 Eh
Sum of electronic and thermal Enthalpies -426.817050 Eh
Sum of electronic and thermal Free Energies -426.865416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0605 2.3532 -0.9444 2.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5490 -47.8971 -47.1991 -11.5386 0.0698 0.6318

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