GENERAL INFO

Title: 000009547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 O 1
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: -566.821473423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -3.2232 0.6725 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3447 -77.4156 -77.1411 -13.4452 2.8952 -1.8182

JOB |

Energies

Energy Value Units
SCF Done: -566.821532260 Eh
Zero-point correction 0.271285 Eh
Thermal correction to Energy 0.286555 Eh
Thermal correction to Enthalpy 0.287499 Eh
Thermal correction to Gibbs Free Energy 0.225881 Eh
Sum of electronic and zero-point Energies -566.550248 Eh
Sum of electronic and thermal Energies -566.534977 Eh
Sum of electronic and thermal Enthalpies -566.534033 Eh
Sum of electronic and thermal Free Energies -566.595651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5707 -3.1141 -1.1084 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4338 -78.3094 -76.4931 13.2712 4.8137 1.8230

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