GENERAL INFO

Title: 000069553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 5 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: -955.290143787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0342 0.0130 -1.7366 3.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8598 -91.5079 -82.3410 -0.0026 -2.1998 0.0547

JOB |

Energies

Energy Value Units
SCF Done: -955.290145620 Eh
Zero-point correction 0.098460 Eh
Thermal correction to Energy 0.112106 Eh
Thermal correction to Enthalpy 0.113050 Eh
Thermal correction to Gibbs Free Energy 0.055367 Eh
Sum of electronic and zero-point Energies -955.191685 Eh
Sum of electronic and thermal Energies -955.178040 Eh
Sum of electronic and thermal Enthalpies -955.177096 Eh
Sum of electronic and thermal Free Energies -955.234778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0552 0.0092 -1.6994 3.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9836 -91.5076 -82.2609 -0.0004 -2.2623 0.0747

Report data Creative Commons License
This HTML file Creative Commons License