GENERAL INFO

Title: 000199157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -1988.72615710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2554 -0.1492 -0.9256 1.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8345 -156.7898 -148.8650 -1.7954 -2.2580 0.0633

JOB |

Energies

Energy Value Units
SCF Done: -1988.72587718 Eh
Zero-point correction 0.416070 Eh
Thermal correction to Energy 0.445670 Eh
Thermal correction to Enthalpy 0.446615 Eh
Thermal correction to Gibbs Free Energy 0.354650 Eh
Sum of electronic and zero-point Energies -1988.309807 Eh
Sum of electronic and thermal Energies -1988.280207 Eh
Sum of electronic and thermal Enthalpies -1988.279262 Eh
Sum of electronic and thermal Free Energies -1988.371227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -1.1259 -1.0406 1.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9437 -169.0033 -151.8316 -0.0558 3.3514 -5.4311

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