GENERAL INFO

Title: 000011629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -488.289338201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1573 -4.0979 -0.1259 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4036 -63.9884 -59.2924 -6.4807 -0.2294 -0.1967

JOB |

Energies

Energy Value Units
SCF Done: -488.289342118 Eh
Zero-point correction 0.215191 Eh
Thermal correction to Energy 0.227842 Eh
Thermal correction to Enthalpy 0.228787 Eh
Thermal correction to Gibbs Free Energy 0.173722 Eh
Sum of electronic and zero-point Energies -488.074151 Eh
Sum of electronic and thermal Energies -488.061500 Eh
Sum of electronic and thermal Enthalpies -488.060556 Eh
Sum of electronic and thermal Free Energies -488.115620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1815 4.0930 -0.0008 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0437 -64.1618 -59.2848 -7.1165 -0.0403 -0.0042

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