GENERAL INFO

Title: 000144608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 7 N 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: -868.347814151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4665 -1.1646 -0.2573 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0538 -58.7512 -64.9603 -1.5715 -0.3266 0.8882

JOB |

Energies

Energy Value Units
SCF Done: -868.347829366 Eh
Zero-point correction 0.062695 Eh
Thermal correction to Energy 0.073402 Eh
Thermal correction to Enthalpy 0.074346 Eh
Thermal correction to Gibbs Free Energy 0.023994 Eh
Sum of electronic and zero-point Energies -868.285135 Eh
Sum of electronic and thermal Energies -868.274427 Eh
Sum of electronic and thermal Enthalpies -868.273483 Eh
Sum of electronic and thermal Free Energies -868.323835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5008 -1.1482 -0.0425 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2365 -58.7768 -64.7171 -1.2830 -0.6172 1.3260

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