GENERAL INFO

Title: 000193291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -629.478516035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 1.2662 -1.9159 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2562 -60.8625 -60.7304 4.7463 -8.1928 -1.9765

JOB |

Energies

Energy Value Units
SCF Done: -629.478516999 Eh
Zero-point correction 0.073792 Eh
Thermal correction to Energy 0.083899 Eh
Thermal correction to Enthalpy 0.084843 Eh
Thermal correction to Gibbs Free Energy 0.036147 Eh
Sum of electronic and zero-point Energies -629.404725 Eh
Sum of electronic and thermal Energies -629.394618 Eh
Sum of electronic and thermal Enthalpies -629.393674 Eh
Sum of electronic and thermal Free Energies -629.442370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 -0.9426 2.0978 2.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2079 -61.4873 -60.2971 -3.5405 8.7577 -1.8114

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