GENERAL INFO

Title: 000078991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 5 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: -729.138352824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9763 -0.9632 -1.5960 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6062 -54.6007 -57.0012 -0.1919 2.6861 -1.4775

JOB |

Energies

Energy Value Units
SCF Done: -729.138329049 Eh
Zero-point correction 0.092947 Eh
Thermal correction to Energy 0.103500 Eh
Thermal correction to Enthalpy 0.104445 Eh
Thermal correction to Gibbs Free Energy 0.056662 Eh
Sum of electronic and zero-point Energies -729.045382 Eh
Sum of electronic and thermal Energies -729.034829 Eh
Sum of electronic and thermal Enthalpies -729.033884 Eh
Sum of electronic and thermal Free Energies -729.081667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 0.8984 -1.6207 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5734 -54.5199 -57.0952 -0.1136 -2.6824 1.4708

Report data Creative Commons License
This HTML file Creative Commons License