GENERAL INFO

Title: 000130266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1948.30056961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7386 1.5516 -0.0874 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2065 -157.5772 -144.2561 5.9718 3.5939 -7.5538

JOB |

Energies

Energy Value Units
SCF Done: -1948.30070102 Eh
Zero-point correction 0.371145 Eh
Thermal correction to Energy 0.396244 Eh
Thermal correction to Enthalpy 0.397188 Eh
Thermal correction to Gibbs Free Energy 0.316072 Eh
Sum of electronic and zero-point Energies -1947.929556 Eh
Sum of electronic and thermal Energies -1947.904457 Eh
Sum of electronic and thermal Enthalpies -1947.903513 Eh
Sum of electronic and thermal Free Energies -1947.984629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0673 -0.4544 -0.5438 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4516 -159.0797 -145.6968 -3.5726 -0.1871 -9.1677

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