GENERAL INFO

Title: 000283339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3F7O2
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: -1192.87842587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7188 -0.1846 1.7568 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3549 -108.0593 -99.0754 -0.9325 1.5564 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1192.87842478 Eh
Zero-point correction 0.109640 Eh
Thermal correction to Energy 0.125303 Eh
Thermal correction to Enthalpy 0.126247 Eh
Thermal correction to Gibbs Free Energy 0.064891 Eh
Sum of electronic and zero-point Energies -1192.768785 Eh
Sum of electronic and thermal Energies -1192.753122 Eh
Sum of electronic and thermal Enthalpies -1192.752178 Eh
Sum of electronic and thermal Free Energies -1192.813534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7333 0.1531 -1.7205 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9580 -108.0426 -99.0097 1.0636 -1.4565 -0.0560

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