GENERAL INFO

Title: 000129573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 3 O 6 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: -1475.45747604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8894 2.9095 -0.5338 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9933 -138.6066 -117.4527 -2.0346 0.6331 9.7874

JOB |

Energies

Energy Value Units
SCF Done: -1475.45745661 Eh
Zero-point correction 0.151842 Eh
Thermal correction to Energy 0.170891 Eh
Thermal correction to Enthalpy 0.171835 Eh
Thermal correction to Gibbs Free Energy 0.102379 Eh
Sum of electronic and zero-point Energies -1475.305615 Eh
Sum of electronic and thermal Energies -1475.286566 Eh
Sum of electronic and thermal Enthalpies -1475.285621 Eh
Sum of electronic and thermal Free Energies -1475.355077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8175 -3.0483 -0.1118 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2801 -141.3088 -114.8519 2.5291 -0.6023 5.9542

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