GENERAL INFO

Title: 000009517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -741.117563507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 -0.0664 -0.0236 0.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4192 -91.2415 -85.1007 -1.8238 -27.3920 1.4278

JOB |

Energies

Energy Value Units
SCF Done: -741.117502824 Eh
Zero-point correction 0.267942 Eh
Thermal correction to Energy 0.284237 Eh
Thermal correction to Enthalpy 0.285181 Eh
Thermal correction to Gibbs Free Energy 0.220048 Eh
Sum of electronic and zero-point Energies -740.849560 Eh
Sum of electronic and thermal Energies -740.833266 Eh
Sum of electronic and thermal Enthalpies -740.832322 Eh
Sum of electronic and thermal Free Energies -740.897455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 0.0604 0.0302 0.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9084 -91.5548 -84.2490 -3.8315 27.1958 0.0262

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