GENERAL INFO

Title: 000009959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -367.186527913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9586 -2.6298 0.0182 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9466 -37.7828 -32.6160 -3.8202 0.0393 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -367.186529832 Eh
Zero-point correction 0.079623 Eh
Thermal correction to Energy 0.086642 Eh
Thermal correction to Enthalpy 0.087586 Eh
Thermal correction to Gibbs Free Energy 0.047659 Eh
Sum of electronic and zero-point Energies -367.106907 Eh
Sum of electronic and thermal Energies -367.099888 Eh
Sum of electronic and thermal Enthalpies -367.098944 Eh
Sum of electronic and thermal Free Energies -367.138871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8934 -2.7014 0.0156 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7897 -38.0247 -32.6162 -3.7412 0.0308 -0.0176

Report data Creative Commons License
This HTML file Creative Commons License