GENERAL INFO

Title: 000045950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 3 O 3 P 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: -1101.36540687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8214 -2.0205 0.6458 2.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5168 -76.4605 -89.9237 0.4906 5.1216 0.6289

JOB |

Energies

Energy Value Units
SCF Done: -1101.36534930 Eh
Zero-point correction 0.186277 Eh
Thermal correction to Energy 0.202302 Eh
Thermal correction to Enthalpy 0.203246 Eh
Thermal correction to Gibbs Free Energy 0.140573 Eh
Sum of electronic and zero-point Energies -1101.179072 Eh
Sum of electronic and thermal Energies -1101.163048 Eh
Sum of electronic and thermal Enthalpies -1101.162104 Eh
Sum of electronic and thermal Free Energies -1101.224776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -1.9277 1.1424 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5009 -74.4502 -87.8600 1.9393 5.8600 -0.2610

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