GENERAL INFO

Title: 000136563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 15 P 5
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: -3392.44426358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 1.0218 0.5376 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7401 -183.8051 -187.3963 0.2850 -0.7427 1.8136

JOB |

Energies

Energy Value Units
SCF Done: -3392.44411683 Eh
Zero-point correction 0.069954 Eh
Thermal correction to Energy 0.099544 Eh
Thermal correction to Enthalpy 0.100488 Eh
Thermal correction to Gibbs Free Energy 0.004948 Eh
Sum of electronic and zero-point Energies -3392.374163 Eh
Sum of electronic and thermal Energies -3392.344573 Eh
Sum of electronic and thermal Enthalpies -3392.343628 Eh
Sum of electronic and thermal Free Energies -3392.439169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4147 -0.9829 0.6289 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6825 -184.1240 -187.2606 0.1866 0.7205 -1.9986

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