GENERAL INFO

Title: 000067728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 7 O 1
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: -965.491946429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 -0.4006 2.6214 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4153 -76.9448 -73.0759 0.2097 6.2791 -3.5149

JOB |

Energies

Energy Value Units
SCF Done: -965.491974445 Eh
Zero-point correction 0.080109 Eh
Thermal correction to Energy 0.093523 Eh
Thermal correction to Enthalpy 0.094467 Eh
Thermal correction to Gibbs Free Energy 0.038816 Eh
Sum of electronic and zero-point Energies -965.411866 Eh
Sum of electronic and thermal Energies -965.398451 Eh
Sum of electronic and thermal Enthalpies -965.397507 Eh
Sum of electronic and thermal Free Energies -965.453158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8857 0.0991 -2.3948 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1539 -78.3864 -73.6397 -0.7205 5.5402 2.7969

Report data Creative Commons License
This HTML file Creative Commons License