GENERAL INFO

Title: 000067722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 5 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: -743.990603765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6095 -0.1185 -3.6798 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3688 -58.3087 -54.5218 -0.2852 9.0953 -2.4937

JOB |

Energies

Energy Value Units
SCF Done: -743.990627016 Eh
Zero-point correction 0.059867 Eh
Thermal correction to Energy 0.069640 Eh
Thermal correction to Enthalpy 0.070584 Eh
Thermal correction to Gibbs Free Energy 0.023568 Eh
Sum of electronic and zero-point Energies -743.930760 Eh
Sum of electronic and thermal Energies -743.920987 Eh
Sum of electronic and thermal Enthalpies -743.920043 Eh
Sum of electronic and thermal Free Energies -743.967059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2258 -2.3379 -2.1193 4.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7217 -60.0842 -56.0656 5.2905 5.7244 0.1738

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