GENERAL INFO

Title: 000292912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13FO2
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: -524.207114327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2528 3.5900 0.6352 3.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5031 -65.2385 -59.9540 -0.8960 0.0013 -1.1769

JOB |

Energies

Energy Value Units
SCF Done: -524.207079188 Eh
Zero-point correction 0.191515 Eh
Thermal correction to Energy 0.203784 Eh
Thermal correction to Enthalpy 0.204728 Eh
Thermal correction to Gibbs Free Energy 0.151526 Eh
Sum of electronic and zero-point Energies -524.015564 Eh
Sum of electronic and thermal Energies -524.003295 Eh
Sum of electronic and thermal Enthalpies -524.002351 Eh
Sum of electronic and thermal Free Energies -524.055553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1475 -2.9025 -2.2625 3.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7304 -63.6133 -63.3218 1.0627 -0.0853 -3.8692

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