GENERAL INFO

Title: 000074476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1003.51695356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8734 -0.2434 0.2778 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7413 -85.1128 -79.7725 0.5063 -1.4398 0.3972

JOB |

Energies

Energy Value Units
SCF Done: -1003.51701940 Eh
Zero-point correction 0.088063 Eh
Thermal correction to Energy 0.101476 Eh
Thermal correction to Enthalpy 0.102420 Eh
Thermal correction to Gibbs Free Energy 0.047537 Eh
Sum of electronic and zero-point Energies -1003.428956 Eh
Sum of electronic and thermal Energies -1003.415544 Eh
Sum of electronic and thermal Enthalpies -1003.414600 Eh
Sum of electronic and thermal Free Energies -1003.469482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8786 0.2519 -0.1485 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2653 -85.0925 -79.8722 -1.0798 0.0018 0.0966

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