GENERAL INFO

Title: 000044672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -662.623678417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 0.7718 -0.1568 0.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0949 -76.2344 -72.2337 -18.2938 -11.9513 1.9580

JOB |

Energies

Energy Value Units
SCF Done: -662.623693099 Eh
Zero-point correction 0.211809 Eh
Thermal correction to Energy 0.226205 Eh
Thermal correction to Enthalpy 0.227149 Eh
Thermal correction to Gibbs Free Energy 0.166964 Eh
Sum of electronic and zero-point Energies -662.411884 Eh
Sum of electronic and thermal Energies -662.397488 Eh
Sum of electronic and thermal Enthalpies -662.396544 Eh
Sum of electronic and thermal Free Energies -662.456729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 -0.7868 -0.0055 0.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9193 -77.1841 -71.5613 15.3763 15.4742 0.9206

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