GENERAL INFO

Title: 000005206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 7 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: -927.449557233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6586 -0.6471 -0.8793 2.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2213 -73.5749 -67.7086 -1.4029 1.7816 1.6916

JOB |

Energies

Energy Value Units
SCF Done: -927.449522147 Eh
Zero-point correction 0.077597 Eh
Thermal correction to Energy 0.089608 Eh
Thermal correction to Enthalpy 0.090552 Eh
Thermal correction to Gibbs Free Energy 0.037290 Eh
Sum of electronic and zero-point Energies -927.371925 Eh
Sum of electronic and thermal Energies -927.359915 Eh
Sum of electronic and thermal Enthalpies -927.358970 Eh
Sum of electronic and thermal Free Energies -927.412232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 -1.9088 -0.2991 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6675 -69.8092 -66.8655 -5.3667 3.3734 -0.2923

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