GENERAL INFO

Title: 000098166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 1 O 4
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: -594.819616505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -2.2510 -1.3872 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8481 -54.8660 -64.5838 3.1533 10.8610 0.0869

JOB |

Energies

Energy Value Units
SCF Done: -594.819581012 Eh
Zero-point correction 0.121776 Eh
Thermal correction to Energy 0.132478 Eh
Thermal correction to Enthalpy 0.133422 Eh
Thermal correction to Gibbs Free Energy 0.082608 Eh
Sum of electronic and zero-point Energies -594.697805 Eh
Sum of electronic and thermal Energies -594.687103 Eh
Sum of electronic and thermal Enthalpies -594.686159 Eh
Sum of electronic and thermal Free Energies -594.736973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1627 -1.4858 2.1809 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6288 -56.4071 -64.0950 1.4407 10.7128 -3.4708

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