GENERAL INFO

Title: 000118191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 6 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: -981.950769570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 -0.8407 -0.1338 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5722 -84.9233 -77.5813 -1.5939 -8.0606 -4.8238

JOB |

Energies

Energy Value Units
SCF Done: -981.950773836 Eh
Zero-point correction 0.144407 Eh
Thermal correction to Energy 0.159310 Eh
Thermal correction to Enthalpy 0.160254 Eh
Thermal correction to Gibbs Free Energy 0.102337 Eh
Sum of electronic and zero-point Energies -981.806367 Eh
Sum of electronic and thermal Energies -981.791464 Eh
Sum of electronic and thermal Enthalpies -981.790520 Eh
Sum of electronic and thermal Free Energies -981.848437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 0.8177 -0.1444 0.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2711 -86.1031 -75.6660 3.8425 7.5086 -0.7525

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