GENERAL INFO

Title: 000067697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 2 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: -658.054052405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5244 1.6725 0.5879 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3874 -69.9982 -64.5130 3.0941 -2.1251 -2.5426

JOB |

Energies

Energy Value Units
SCF Done: -658.054030961 Eh
Zero-point correction 0.136190 Eh
Thermal correction to Energy 0.148585 Eh
Thermal correction to Enthalpy 0.149529 Eh
Thermal correction to Gibbs Free Energy 0.094009 Eh
Sum of electronic and zero-point Energies -657.917841 Eh
Sum of electronic and thermal Energies -657.905446 Eh
Sum of electronic and thermal Enthalpies -657.904502 Eh
Sum of electronic and thermal Free Energies -657.960022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -1.8073 -0.6938 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3131 -70.3840 -64.5580 2.2552 3.7355 -2.2965

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