GENERAL INFO

Title: 000196134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -749.591998479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1948 3.8695 1.4127 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4611 -81.9853 -72.9621 9.6401 -2.3481 0.3586

JOB |

Energies

Energy Value Units
SCF Done: -749.592013975 Eh
Zero-point correction 0.205762 Eh
Thermal correction to Energy 0.219698 Eh
Thermal correction to Enthalpy 0.220643 Eh
Thermal correction to Gibbs Free Energy 0.165377 Eh
Sum of electronic and zero-point Energies -749.386252 Eh
Sum of electronic and thermal Energies -749.372316 Eh
Sum of electronic and thermal Enthalpies -749.371371 Eh
Sum of electronic and thermal Free Energies -749.426637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8803 -2.1893 -1.9793 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3062 -74.9846 -73.3697 5.0808 1.4721 -1.7108

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