GENERAL INFO

Title: 000136475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 6 P 2
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: -1436.67335425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 0.2832 -1.3461 4.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1766 -87.3217 -87.1651 0.9738 -1.0544 -1.1971

JOB |

Energies

Energy Value Units
SCF Done: -1436.67338238 Eh
Zero-point correction 0.101761 Eh
Thermal correction to Energy 0.117104 Eh
Thermal correction to Enthalpy 0.118048 Eh
Thermal correction to Gibbs Free Energy 0.058088 Eh
Sum of electronic and zero-point Energies -1436.571621 Eh
Sum of electronic and thermal Energies -1436.556279 Eh
Sum of electronic and thermal Enthalpies -1436.555334 Eh
Sum of electronic and thermal Free Energies -1436.615294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7147 -0.1414 -1.2469 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1841 -87.4367 -87.1518 0.5997 0.6858 1.1202

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