GENERAL INFO

Title: 000010036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -853.270182360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7660 -1.5043 -0.3713 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5089 -78.3654 -89.8881 -0.4203 18.3006 2.8680

JOB |

Energies

Energy Value Units
SCF Done: -853.270215190 Eh
Zero-point correction 0.270405 Eh
Thermal correction to Energy 0.288464 Eh
Thermal correction to Enthalpy 0.289408 Eh
Thermal correction to Gibbs Free Energy 0.220402 Eh
Sum of electronic and zero-point Energies -852.999810 Eh
Sum of electronic and thermal Energies -852.981751 Eh
Sum of electronic and thermal Enthalpies -852.980807 Eh
Sum of electronic and thermal Free Energies -853.049813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5169 1.5865 -0.4506 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6046 -78.4409 -93.7844 0.0470 -14.3210 9.6602

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