GENERAL INFO

Title: 000141624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 1 O 2
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: -442.093780533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2499 -0.8023 -0.0006 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4534 -44.2694 -45.2769 0.4098 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -442.093780447 Eh
Zero-point correction 0.069671 Eh
Thermal correction to Energy 0.076115 Eh
Thermal correction to Enthalpy 0.077059 Eh
Thermal correction to Gibbs Free Energy 0.038479 Eh
Sum of electronic and zero-point Energies -442.024109 Eh
Sum of electronic and thermal Energies -442.017665 Eh
Sum of electronic and thermal Enthalpies -442.016721 Eh
Sum of electronic and thermal Free Energies -442.055301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2496 0.8040 0.0006 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8935 -44.2144 -45.2769 -0.6315 0.0008 0.0000

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