GENERAL INFO

Title: 000098165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -484.960784994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3516 3.0194 -1.2159 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3061 -56.1303 -55.3458 7.6351 -4.4906 1.9258

JOB |

Energies

Energy Value Units
SCF Done: -484.960755937 Eh
Zero-point correction 0.163639 Eh
Thermal correction to Energy 0.174428 Eh
Thermal correction to Enthalpy 0.175372 Eh
Thermal correction to Gibbs Free Energy 0.125575 Eh
Sum of electronic and zero-point Energies -484.797117 Eh
Sum of electronic and thermal Energies -484.786328 Eh
Sum of electronic and thermal Enthalpies -484.785384 Eh
Sum of electronic and thermal Free Energies -484.835181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 -3.1563 -0.8966 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1645 -56.9576 -54.9227 8.2321 3.6914 -1.8391

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