GENERAL INFO

Title: 000009749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 1 N 1 O 3
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: -614.206145177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 3.4377 0.8682 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4898 -72.6012 -62.2976 -3.5159 -1.3397 -2.6137

JOB |

Energies

Energy Value Units
SCF Done: -614.206131903 Eh
Zero-point correction 0.162211 Eh
Thermal correction to Energy 0.174815 Eh
Thermal correction to Enthalpy 0.175759 Eh
Thermal correction to Gibbs Free Energy 0.120413 Eh
Sum of electronic and zero-point Energies -614.043921 Eh
Sum of electronic and thermal Energies -614.031317 Eh
Sum of electronic and thermal Enthalpies -614.030373 Eh
Sum of electronic and thermal Free Energies -614.085719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0617 3.1922 -0.0355 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5929 -74.6710 -61.6556 -1.2463 -0.0574 0.2526

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