GENERAL INFO

Title: 000135210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -2143.34902472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0633 -1.8948 1.8656 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6369 -178.4734 -177.6926 -4.9772 -0.5656 8.2361

JOB |

Energies

Energy Value Units
SCF Done: -2143.34891746 Eh
Zero-point correction 0.489052 Eh
Thermal correction to Energy 0.520944 Eh
Thermal correction to Enthalpy 0.521888 Eh
Thermal correction to Gibbs Free Energy 0.419406 Eh
Sum of electronic and zero-point Energies -2142.859865 Eh
Sum of electronic and thermal Energies -2142.827974 Eh
Sum of electronic and thermal Enthalpies -2142.827030 Eh
Sum of electronic and thermal Free Energies -2142.929511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2301 0.9516 -2.3351 3.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1071 -173.0872 -181.8080 2.4053 -2.3478 7.3282

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