GENERAL INFO

Title: 000116761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 15 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: -1876.50919083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 -0.6792 1.2256 1.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2104 -138.9773 -134.5033 -0.9545 -0.0150 -0.6300

JOB |

Energies

Energy Value Units
SCF Done: -1876.50916521 Eh
Zero-point correction 0.099901 Eh
Thermal correction to Energy 0.122182 Eh
Thermal correction to Enthalpy 0.123126 Eh
Thermal correction to Gibbs Free Energy 0.048738 Eh
Sum of electronic and zero-point Energies -1876.409264 Eh
Sum of electronic and thermal Energies -1876.386983 Eh
Sum of electronic and thermal Enthalpies -1876.386039 Eh
Sum of electronic and thermal Free Energies -1876.460428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 0.6043 -1.2784 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2275 -139.0058 -134.4613 0.9737 -0.2811 -0.3305

Report data Creative Commons License
This HTML file Creative Commons License