GENERAL INFO

Title: 000015310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12538
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: -445.710819919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7965 -2.9827 1.5085 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3925 -50.2436 -48.5228 -4.2127 3.1731 2.4694

JOB |

Energies

Energy Value Units
SCF Done: -445.710836447 Eh
Zero-point correction 0.135377 Eh
Thermal correction to Energy 0.144716 Eh
Thermal correction to Enthalpy 0.145660 Eh
Thermal correction to Gibbs Free Energy 0.100792 Eh
Sum of electronic and zero-point Energies -445.575459 Eh
Sum of electronic and thermal Energies -445.566120 Eh
Sum of electronic and thermal Enthalpies -445.565176 Eh
Sum of electronic and thermal Free Energies -445.610044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 -3.1766 -1.1427 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0163 -51.3417 -47.9326 4.4002 2.5710 -2.2918

Report data Creative Commons License
This HTML file Creative Commons License