GENERAL INFO

Title: 000162629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101270
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: -710.344941108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7946 1.5225 0.5186 6.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4274 -79.0926 -64.7724 2.8038 -9.1861 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -710.344888009 Eh
Zero-point correction 0.175133 Eh
Thermal correction to Energy 0.188848 Eh
Thermal correction to Enthalpy 0.189792 Eh
Thermal correction to Gibbs Free Energy 0.134148 Eh
Sum of electronic and zero-point Energies -710.169755 Eh
Sum of electronic and thermal Energies -710.156040 Eh
Sum of electronic and thermal Enthalpies -710.155096 Eh
Sum of electronic and thermal Free Energies -710.210740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8624 1.2752 0.4177 6.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9880 -74.8464 -68.8050 3.3103 -9.3328 -6.8557

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