GENERAL INFO

Title: 000160813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 F 11 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: -1363.32416019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4407 -0.8414 -1.1692 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3176 -97.3119 -92.5300 0.0705 2.3669 1.8375

JOB |

Energies

Energy Value Units
SCF Done: -1363.32415368 Eh
Zero-point correction 0.070123 Eh
Thermal correction to Energy 0.086647 Eh
Thermal correction to Enthalpy 0.087591 Eh
Thermal correction to Gibbs Free Energy 0.026630 Eh
Sum of electronic and zero-point Energies -1363.254031 Eh
Sum of electronic and thermal Energies -1363.237507 Eh
Sum of electronic and thermal Enthalpies -1363.236562 Eh
Sum of electronic and thermal Free Energies -1363.297523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4322 0.8342 1.1847 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4448 -97.2806 -92.4657 -0.0394 -2.3054 1.8654

Report data Creative Commons License
This HTML file Creative Commons License