GENERAL INFO

Title: 000067946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 1 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: -441.128211136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8463 -2.0143 0.0178 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5062 -46.6677 -36.4851 -4.7980 0.0250 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -441.128208139 Eh
Zero-point correction 0.060763 Eh
Thermal correction to Energy 0.067869 Eh
Thermal correction to Enthalpy 0.068813 Eh
Thermal correction to Gibbs Free Energy 0.028438 Eh
Sum of electronic and zero-point Energies -441.067445 Eh
Sum of electronic and thermal Energies -441.060339 Eh
Sum of electronic and thermal Enthalpies -441.059395 Eh
Sum of electronic and thermal Free Energies -441.099770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7752 -2.1112 0.0137 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9156 -46.9933 -36.4850 -4.3725 -0.0038 -0.0108

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