GENERAL INFO

Title: 000094649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 9 O 4
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: -1466.53598594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.8207 0.5085 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9648 -104.4037 -117.8419 7.4631 0.8131 4.8963

JOB |

Energies

Energy Value Units
SCF Done: -1466.53599214 Eh
Zero-point correction 0.107959 Eh
Thermal correction to Energy 0.128729 Eh
Thermal correction to Enthalpy 0.129673 Eh
Thermal correction to Gibbs Free Energy 0.055470 Eh
Sum of electronic and zero-point Energies -1466.428034 Eh
Sum of electronic and thermal Energies -1466.407263 Eh
Sum of electronic and thermal Enthalpies -1466.406319 Eh
Sum of electronic and thermal Free Energies -1466.480522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2464 3.7350 -0.9238 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1392 -101.9814 -119.3030 6.0005 -2.0288 -1.2049

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