GENERAL INFO

Title: 000144439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 F 2 N 7 P 3
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: -1924.50435201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -1.1363 -0.0068 1.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3654 -126.8383 -143.8913 -0.0373 -11.7019 -0.0484

JOB |

Energies

Energy Value Units
SCF Done: -1924.50444792 Eh
Zero-point correction 0.348466 Eh
Thermal correction to Energy 0.376642 Eh
Thermal correction to Enthalpy 0.377586 Eh
Thermal correction to Gibbs Free Energy 0.289299 Eh
Sum of electronic and zero-point Energies -1924.155982 Eh
Sum of electronic and thermal Energies -1924.127806 Eh
Sum of electronic and thermal Enthalpies -1924.126862 Eh
Sum of electronic and thermal Free Energies -1924.215149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1357 0.0060 0.0098 1.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8547 -127.8508 -148.4028 -0.0122 -0.0207 -8.0372

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