GENERAL INFO

Title: 000024957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -445.694931011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6999 -2.4294 0.0204 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6146 -50.0556 -45.1828 -6.5165 0.0579 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -445.694931372 Eh
Zero-point correction 0.135631 Eh
Thermal correction to Energy 0.145311 Eh
Thermal correction to Enthalpy 0.146256 Eh
Thermal correction to Gibbs Free Energy 0.099196 Eh
Sum of electronic and zero-point Energies -445.559301 Eh
Sum of electronic and thermal Energies -445.549620 Eh
Sum of electronic and thermal Enthalpies -445.548676 Eh
Sum of electronic and thermal Free Energies -445.595735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6582 -2.4918 0.0141 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6431 -50.3397 -45.1830 -6.6875 0.0380 -0.0178

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