GENERAL INFO

Title: 000005936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 F 1 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: -903.067450635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4950 -4.7896 0.3771 4.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5697 -82.5983 -76.8431 -0.8151 -1.3062 -0.8245

JOB |

Energies

Energy Value Units
SCF Done: -903.067448963 Eh
Zero-point correction 0.199715 Eh
Thermal correction to Energy 0.214714 Eh
Thermal correction to Enthalpy 0.215658 Eh
Thermal correction to Gibbs Free Energy 0.156178 Eh
Sum of electronic and zero-point Energies -902.867734 Eh
Sum of electronic and thermal Energies -902.852735 Eh
Sum of electronic and thermal Enthalpies -902.851791 Eh
Sum of electronic and thermal Free Energies -902.911271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 4.4263 1.8993 4.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4990 -79.4487 -79.4397 -0.3548 0.9264 -3.2917

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