GENERAL INFO

Title: 000044085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 1 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: -519.630248034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7353 -2.1825 0.0043 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5151 -56.1742 -48.4633 -15.8462 -0.0620 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -519.630253946 Eh
Zero-point correction 0.115171 Eh
Thermal correction to Energy 0.124042 Eh
Thermal correction to Enthalpy 0.124986 Eh
Thermal correction to Gibbs Free Energy 0.078592 Eh
Sum of electronic and zero-point Energies -519.515083 Eh
Sum of electronic and thermal Energies -519.506212 Eh
Sum of electronic and thermal Enthalpies -519.505268 Eh
Sum of electronic and thermal Free Energies -519.551662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6685 -2.2340 0.0109 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4294 -57.1473 -48.4633 -15.8394 -0.0138 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License