GENERAL INFO

Title: 000114075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 36 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: -1680.76784561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 -2.7284 -0.0095 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8848 -151.2994 -162.5941 -0.8609 9.6138 -0.2821

JOB |

Energies

Energy Value Units
SCF Done: -1680.76796393 Eh
Zero-point correction 0.506884 Eh
Thermal correction to Energy 0.539816 Eh
Thermal correction to Enthalpy 0.540760 Eh
Thermal correction to Gibbs Free Energy 0.440245 Eh
Sum of electronic and zero-point Energies -1680.261080 Eh
Sum of electronic and thermal Energies -1680.228148 Eh
Sum of electronic and thermal Enthalpies -1680.227204 Eh
Sum of electronic and thermal Free Energies -1680.327719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 -2.7189 -0.2477 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6661 -151.3218 -164.6434 -1.3070 7.0856 1.2554

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