GENERAL INFO

Title: 000101655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 5 O 2
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: -843.514733693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7988 0.6944 -2.9521 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0712 -66.8651 -68.3217 2.3649 3.2268 -4.2599

JOB |

Energies

Energy Value Units
SCF Done: -843.514714057 Eh
Zero-point correction 0.123775 Eh
Thermal correction to Energy 0.137215 Eh
Thermal correction to Enthalpy 0.138159 Eh
Thermal correction to Gibbs Free Energy 0.082758 Eh
Sum of electronic and zero-point Energies -843.390939 Eh
Sum of electronic and thermal Energies -843.377499 Eh
Sum of electronic and thermal Enthalpies -843.376555 Eh
Sum of electronic and thermal Free Energies -843.431956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8162 0.8915 -2.8816 4.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3263 -66.6114 -68.8196 2.2047 2.9187 -4.2771

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