GENERAL INFO

Title: 000246795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H3F15O2
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: -2143.14118508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9383 -0.0225 1.1984 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4268 -182.2545 -171.9258 0.1179 -6.3581 -0.0995

JOB |

Energies

Energy Value Units
SCF Done: -2143.14120227 Eh
Zero-point correction 0.153514 Eh
Thermal correction to Energy 0.181413 Eh
Thermal correction to Enthalpy 0.182357 Eh
Thermal correction to Gibbs Free Energy 0.095513 Eh
Sum of electronic and zero-point Energies -2142.987689 Eh
Sum of electronic and thermal Energies -2142.959789 Eh
Sum of electronic and thermal Enthalpies -2142.958845 Eh
Sum of electronic and thermal Free Energies -2143.045690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9829 0.0042 1.0419 4.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7048 -182.2559 -172.5389 -0.0309 -5.5420 0.0342

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