GENERAL INFO

Title: 000144610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 8 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: -967.501728366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0789 -1.5448 0.3048 1.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4755 -63.5529 -68.0798 -2.5987 0.3515 -0.8367

JOB |

Energies

Energy Value Units
SCF Done: -967.501755586 Eh
Zero-point correction 0.053751 Eh
Thermal correction to Energy 0.065106 Eh
Thermal correction to Enthalpy 0.066050 Eh
Thermal correction to Gibbs Free Energy 0.014326 Eh
Sum of electronic and zero-point Energies -967.448004 Eh
Sum of electronic and thermal Energies -967.436650 Eh
Sum of electronic and thermal Enthalpies -967.435706 Eh
Sum of electronic and thermal Free Energies -967.487429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 -1.6580 -0.4629 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0797 -63.2053 -67.8041 -1.4135 -0.3180 1.4618

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