GENERAL INFO

Title: 000135276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 F 2 O 4
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: -931.800341262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -0.8392 -0.0024 0.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2722 -107.5279 -101.3172 0.2356 -36.3231 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -931.800347824 Eh
Zero-point correction 0.326373 Eh
Thermal correction to Energy 0.347640 Eh
Thermal correction to Enthalpy 0.348584 Eh
Thermal correction to Gibbs Free Energy 0.270418 Eh
Sum of electronic and zero-point Energies -931.473974 Eh
Sum of electronic and thermal Energies -931.452708 Eh
Sum of electronic and thermal Enthalpies -931.451763 Eh
Sum of electronic and thermal Free Energies -931.529930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 -0.8392 -0.0033 0.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4735 -107.5685 -102.1152 0.0177 -36.7299 0.0202

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