GENERAL INFO

Title: 000127811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 9 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: -1834.23710723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 -1.2849 -0.3658 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2245 -138.3128 -128.6088 -1.6630 6.3398 2.5033

JOB |

Energies

Energy Value Units
SCF Done: -1834.23709667 Eh
Zero-point correction 0.351650 Eh
Thermal correction to Energy 0.379045 Eh
Thermal correction to Enthalpy 0.379989 Eh
Thermal correction to Gibbs Free Energy 0.291843 Eh
Sum of electronic and zero-point Energies -1833.885447 Eh
Sum of electronic and thermal Energies -1833.858052 Eh
Sum of electronic and thermal Enthalpies -1833.857107 Eh
Sum of electronic and thermal Free Energies -1833.945253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3071 0.8506 0.5380 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0531 -140.4727 -126.5467 3.2897 -3.7684 0.0489

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