GENERAL INFO

Title: 000201364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 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: -832.369199758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2122 3.4081 1.8792 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1474 -77.1403 -77.4050 -2.6072 5.1873 1.2561

JOB |

Energies

Energy Value Units
SCF Done: -832.369190398 Eh
Zero-point correction 0.131596 Eh
Thermal correction to Energy 0.146134 Eh
Thermal correction to Enthalpy 0.147078 Eh
Thermal correction to Gibbs Free Energy 0.086069 Eh
Sum of electronic and zero-point Energies -832.237594 Eh
Sum of electronic and thermal Energies -832.223057 Eh
Sum of electronic and thermal Enthalpies -832.222112 Eh
Sum of electronic and thermal Free Energies -832.283122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1509 -2.9764 -2.5119 3.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0571 -77.5845 -77.4310 3.6344 -4.2783 1.0219

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