GENERAL INFO

Title: 000145420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 5 O 3
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: -955.522943689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 2.2821 -0.3309 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7468 -82.7989 -79.6496 6.8838 6.0714 -0.4777

JOB |

Energies

Energy Value Units
SCF Done: -955.522934849 Eh
Zero-point correction 0.110445 Eh
Thermal correction to Energy 0.125333 Eh
Thermal correction to Enthalpy 0.126277 Eh
Thermal correction to Gibbs Free Energy 0.065424 Eh
Sum of electronic and zero-point Energies -955.412490 Eh
Sum of electronic and thermal Energies -955.397602 Eh
Sum of electronic and thermal Enthalpies -955.396658 Eh
Sum of electronic and thermal Free Energies -955.457511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.6829 -1.7542 3.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8062 -80.3795 -80.8412 9.4270 0.1553 1.7800

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