GENERAL INFO

Title: 000130923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 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: -748.203375290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0794 -0.3240 -0.5157 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9501 -74.2649 -83.6126 8.1606 8.5088 1.3254

JOB |

Energies

Energy Value Units
SCF Done: -748.203389322 Eh
Zero-point correction 0.165883 Eh
Thermal correction to Energy 0.179874 Eh
Thermal correction to Enthalpy 0.180818 Eh
Thermal correction to Gibbs Free Energy 0.123221 Eh
Sum of electronic and zero-point Energies -748.037507 Eh
Sum of electronic and thermal Energies -748.023515 Eh
Sum of electronic and thermal Enthalpies -748.022571 Eh
Sum of electronic and thermal Free Energies -748.080168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 0.4698 0.4215 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5946 -72.5053 -84.5385 -9.6239 -6.6731 0.3248

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