GENERAL INFO

Title: 000191809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 5
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: -710.353967255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 1.8308 1.7384 2.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4547 -72.8129 -77.8120 5.2056 -4.3696 -0.8551

JOB |

Energies

Energy Value Units
SCF Done: -710.353963725 Eh
Zero-point correction 0.174574 Eh
Thermal correction to Energy 0.188503 Eh
Thermal correction to Enthalpy 0.189447 Eh
Thermal correction to Gibbs Free Energy 0.133153 Eh
Sum of electronic and zero-point Energies -710.179390 Eh
Sum of electronic and thermal Energies -710.165461 Eh
Sum of electronic and thermal Enthalpies -710.164517 Eh
Sum of electronic and thermal Free Energies -710.220811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 1.6430 1.9050 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7500 -73.6949 -78.5205 5.3166 -4.1421 -0.3821

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