GENERAL INFO

Title: 000011630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 F 1 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: -564.602246756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9040 -3.5476 -0.1490 3.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1979 -70.3674 -67.1160 -6.3963 2.4355 -0.2981

JOB |

Energies

Energy Value Units
SCF Done: -564.602227606 Eh
Zero-point correction 0.241412 Eh
Thermal correction to Energy 0.255771 Eh
Thermal correction to Enthalpy 0.256715 Eh
Thermal correction to Gibbs Free Energy 0.196474 Eh
Sum of electronic and zero-point Energies -564.360815 Eh
Sum of electronic and thermal Energies -564.346457 Eh
Sum of electronic and thermal Enthalpies -564.345513 Eh
Sum of electronic and thermal Free Energies -564.405754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8873 -3.5384 0.3433 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3938 -70.1684 -67.0961 6.5866 2.3425 0.6898

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