GENERAL INFO

Title: 000011003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -527.554519338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 -1.3402 2.2190 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1729 -71.9168 -67.1218 21.7502 5.1164 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -527.554512307 Eh
Zero-point correction 0.242226 Eh
Thermal correction to Energy 0.255720 Eh
Thermal correction to Enthalpy 0.256664 Eh
Thermal correction to Gibbs Free Energy 0.198974 Eh
Sum of electronic and zero-point Energies -527.312286 Eh
Sum of electronic and thermal Energies -527.298792 Eh
Sum of electronic and thermal Enthalpies -527.297848 Eh
Sum of electronic and thermal Free Energies -527.355538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 -1.3162 2.2317 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8801 -72.2640 -67.0682 21.9351 4.6634 0.1862

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