GENERAL INFO

Title: 000125453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 F 2 O 2
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: -622.184345345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 7.1887 -1.8197 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6100 -68.6079 -63.2532 2.3004 0.2413 0.6925

JOB |

Energies

Energy Value Units
SCF Done: -622.184359989 Eh
Zero-point correction 0.161971 Eh
Thermal correction to Energy 0.173243 Eh
Thermal correction to Enthalpy 0.174187 Eh
Thermal correction to Gibbs Free Energy 0.125440 Eh
Sum of electronic and zero-point Energies -622.022389 Eh
Sum of electronic and thermal Energies -622.011117 Eh
Sum of electronic and thermal Enthalpies -622.010173 Eh
Sum of electronic and thermal Free Energies -622.058920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -7.1050 2.1332 7.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6076 -69.1240 -63.4513 -2.7501 0.0016 1.1975

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