GENERAL INFO

Title: 000268590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N6O2P2
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: -1709.95767398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 0.3996 0.1091 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4187 -141.2811 -175.3448 3.1955 -17.8171 3.8269

JOB |

Energies

Energy Value Units
SCF Done: -1709.95750602 Eh
Zero-point correction 0.420813 Eh
Thermal correction to Energy 0.449018 Eh
Thermal correction to Enthalpy 0.449963 Eh
Thermal correction to Gibbs Free Energy 0.358182 Eh
Sum of electronic and zero-point Energies -1709.536693 Eh
Sum of electronic and thermal Energies -1709.508488 Eh
Sum of electronic and thermal Enthalpies -1709.507543 Eh
Sum of electronic and thermal Free Energies -1709.599324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 0.3826 0.0728 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5608 -140.6100 -175.8515 1.6046 -17.9442 -0.6620

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