GENERAL INFO

Title: 000101260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -554.342843567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8331 1.4602 0.0002 1.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6242 -61.3656 -49.1906 -6.6938 -0.0029 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -554.342848472 Eh
Zero-point correction 0.070709 Eh
Thermal correction to Energy 0.079423 Eh
Thermal correction to Enthalpy 0.080367 Eh
Thermal correction to Gibbs Free Energy 0.035815 Eh
Sum of electronic and zero-point Energies -554.272140 Eh
Sum of electronic and thermal Energies -554.263425 Eh
Sum of electronic and thermal Enthalpies -554.262481 Eh
Sum of electronic and thermal Free Energies -554.307033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 -1.4883 -0.0002 1.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1893 -61.7292 -49.1906 5.6930 0.0030 0.0005

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