GENERAL INFO

Title: 000114073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 N 4 O 3 P 2
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: -1602.26000915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 -0.4909 -2.9044 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1008 -152.9019 -138.6505 4.2366 -1.0210 0.7719

JOB |

Energies

Energy Value Units
SCF Done: -1602.25991170 Eh
Zero-point correction 0.450588 Eh
Thermal correction to Energy 0.481117 Eh
Thermal correction to Enthalpy 0.482061 Eh
Thermal correction to Gibbs Free Energy 0.386175 Eh
Sum of electronic and zero-point Energies -1601.809324 Eh
Sum of electronic and thermal Energies -1601.778794 Eh
Sum of electronic and thermal Enthalpies -1601.777850 Eh
Sum of electronic and thermal Free Energies -1601.873736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 2.9464 0.1055 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9546 -139.1140 -153.0039 -0.4303 3.9278 -0.9516

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