GENERAL INFO

Title: 000224236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11FO5
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: -786.477041952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -4.9837 -1.0550 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0821 -83.4778 -88.2091 3.5976 -8.8375 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -786.477000920 Eh
Zero-point correction 0.185082 Eh
Thermal correction to Energy 0.200130 Eh
Thermal correction to Enthalpy 0.201074 Eh
Thermal correction to Gibbs Free Energy 0.141053 Eh
Sum of electronic and zero-point Energies -786.291919 Eh
Sum of electronic and thermal Energies -786.276871 Eh
Sum of electronic and thermal Enthalpies -786.275927 Eh
Sum of electronic and thermal Free Energies -786.335948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 -4.1640 -2.9321 5.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7790 -87.7347 -86.0164 2.7794 -8.8565 0.7295

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