GENERAL INFO

Title: 000137474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 5 O 3
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: -878.231467250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9277 -1.6679 -2.2315 4.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0693 -67.1928 -70.5740 -3.6732 -5.8485 2.6992

JOB |

Energies

Energy Value Units
SCF Done: -878.231478249 Eh
Zero-point correction 0.076706 Eh
Thermal correction to Energy 0.088940 Eh
Thermal correction to Enthalpy 0.089884 Eh
Thermal correction to Gibbs Free Energy 0.036719 Eh
Sum of electronic and zero-point Energies -878.154772 Eh
Sum of electronic and thermal Energies -878.142538 Eh
Sum of electronic and thermal Enthalpies -878.141594 Eh
Sum of electronic and thermal Free Energies -878.194760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9438 -1.8124 2.0935 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8818 -66.8768 -70.9981 4.0908 -5.4817 -2.4879

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