GENERAL INFO

Title: 000195110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118732
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: -710.373911566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 1.4207 -0.3476 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9848 -75.0033 -70.4995 6.5043 -0.0428 1.2562

JOB |

Energies

Energy Value Units
SCF Done: -710.373908356 Eh
Zero-point correction 0.177851 Eh
Thermal correction to Energy 0.190396 Eh
Thermal correction to Enthalpy 0.191340 Eh
Thermal correction to Gibbs Free Energy 0.140092 Eh
Sum of electronic and zero-point Energies -710.196058 Eh
Sum of electronic and thermal Energies -710.183512 Eh
Sum of electronic and thermal Enthalpies -710.182568 Eh
Sum of electronic and thermal Free Energies -710.233817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1927 2.0588 -0.2079 2.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9781 -79.2185 -70.3752 2.6932 0.6545 0.5888

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