GENERAL INFO

Title: 000138652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 3 P 1
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: -743.059956924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1963 0.7124 0.0427 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9605 -69.0111 -70.5151 0.7461 -0.4177 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -743.059850841 Eh
Zero-point correction 0.222485 Eh
Thermal correction to Energy 0.235897 Eh
Thermal correction to Enthalpy 0.236842 Eh
Thermal correction to Gibbs Free Energy 0.182819 Eh
Sum of electronic and zero-point Energies -742.837366 Eh
Sum of electronic and thermal Energies -742.823953 Eh
Sum of electronic and thermal Enthalpies -742.823009 Eh
Sum of electronic and thermal Free Energies -742.877032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2358 0.6249 0.1555 1.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9821 -68.8646 -70.4800 -0.8994 0.5058 -0.0366

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