GENERAL INFO

Title: 000173475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 4 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: -739.812496208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7848 1.4908 0.0075 2.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9277 -58.9999 -57.2783 7.9212 0.0582 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -739.812487894 Eh
Zero-point correction 0.058892 Eh
Thermal correction to Energy 0.067886 Eh
Thermal correction to Enthalpy 0.068831 Eh
Thermal correction to Gibbs Free Energy 0.023074 Eh
Sum of electronic and zero-point Energies -739.753596 Eh
Sum of electronic and thermal Energies -739.744602 Eh
Sum of electronic and thermal Enthalpies -739.743657 Eh
Sum of electronic and thermal Free Energies -739.789413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7308 1.5525 -0.0363 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1697 -59.3715 -57.2777 -7.1026 0.2125 0.0036

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