GENERAL INFO

Title: 000147088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78266
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: -868.352166153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2938 1.7616 3.0257 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3924 -61.5560 -57.8490 -5.2547 -6.1632 3.1406

JOB |

Energies

Energy Value Units
SCF Done: -868.352161088 Eh
Zero-point correction 0.061133 Eh
Thermal correction to Energy 0.072222 Eh
Thermal correction to Enthalpy 0.073166 Eh
Thermal correction to Gibbs Free Energy 0.023521 Eh
Sum of electronic and zero-point Energies -868.291028 Eh
Sum of electronic and thermal Energies -868.279940 Eh
Sum of electronic and thermal Enthalpies -868.278995 Eh
Sum of electronic and thermal Free Energies -868.328640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3668 -1.3000 3.2209 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0659 -62.5360 -57.1650 -4.3040 6.9152 -2.2862

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