GENERAL INFO

Title: 000067548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 F 20 O 1
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: -2491.20129032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5199 -2.3165 0.1496 4.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6264 -185.5568 -182.2987 -25.2801 11.7870 -4.7291

JOB |

Energies

Energy Value Units
SCF Done: -2491.20129850 Eh
Zero-point correction 0.160765 Eh
Thermal correction to Energy 0.192994 Eh
Thermal correction to Enthalpy 0.193939 Eh
Thermal correction to Gibbs Free Energy 0.096744 Eh
Sum of electronic and zero-point Energies -2491.040534 Eh
Sum of electronic and thermal Energies -2491.008304 Eh
Sum of electronic and thermal Enthalpies -2491.007360 Eh
Sum of electronic and thermal Free Energies -2491.104554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4854 2.3212 -0.4896 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5793 -182.5608 -184.8158 -27.7714 -5.0274 3.9216

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