GENERAL INFO

Title: 000238310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19F3O
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: -766.336677738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 -2.8749 -1.1334 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0717 -92.0910 -84.5788 1.9810 4.6869 -1.6170

JOB |

Energies

Energy Value Units
SCF Done: -766.336545495 Eh
Zero-point correction 0.276485 Eh
Thermal correction to Energy 0.293945 Eh
Thermal correction to Enthalpy 0.294889 Eh
Thermal correction to Gibbs Free Energy 0.230241 Eh
Sum of electronic and zero-point Energies -766.060061 Eh
Sum of electronic and thermal Energies -766.042600 Eh
Sum of electronic and thermal Enthalpies -766.041656 Eh
Sum of electronic and thermal Free Energies -766.106305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7222 2.8292 1.0951 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5090 -91.6677 -84.5493 -2.5257 -4.7909 -0.9747

Report data Creative Commons License
This HTML file Creative Commons License