GENERAL INFO

Title: 000125941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 32 N 12 P 4
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: -2420.32932544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5051 1.9005 0.6301 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4470 -175.0511 -176.3832 1.6888 0.3265 1.4594

JOB |

Energies

Energy Value Units
SCF Done: -2420.32928202 Eh
Zero-point correction 0.466983 Eh
Thermal correction to Energy 0.503378 Eh
Thermal correction to Enthalpy 0.504323 Eh
Thermal correction to Gibbs Free Energy 0.396817 Eh
Sum of electronic and zero-point Energies -2419.862299 Eh
Sum of electronic and thermal Energies -2419.825904 Eh
Sum of electronic and thermal Enthalpies -2419.824959 Eh
Sum of electronic and thermal Free Energies -2419.932465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0026 0.1033 0.4965 2.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3282 -175.2059 -176.5178 -1.7240 -1.3107 -0.1677

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