GENERAL INFO

Title: 000067799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 1 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: -500.902793132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3982 1.8310 0.8092 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4984 -56.5974 -50.7419 8.6080 -4.5423 1.4928

JOB |

Energies

Energy Value Units
SCF Done: -500.902762642 Eh
Zero-point correction 0.152774 Eh
Thermal correction to Energy 0.163140 Eh
Thermal correction to Enthalpy 0.164085 Eh
Thermal correction to Gibbs Free Energy 0.113837 Eh
Sum of electronic and zero-point Energies -500.749989 Eh
Sum of electronic and thermal Energies -500.739622 Eh
Sum of electronic and thermal Enthalpies -500.738678 Eh
Sum of electronic and thermal Free Energies -500.788925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 1.3072 1.4827 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7815 -57.0009 -50.6405 9.8950 -0.9818 -1.1026

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