GENERAL INFO

Title: 000144104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -821.578520774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 0.6998 -0.9005 1.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7226 -80.4720 -83.2904 -2.8170 2.3444 1.8522

JOB |

Energies

Energy Value Units
SCF Done: -821.578479902 Eh
Zero-point correction 0.279043 Eh
Thermal correction to Energy 0.294961 Eh
Thermal correction to Enthalpy 0.295905 Eh
Thermal correction to Gibbs Free Energy 0.236141 Eh
Sum of electronic and zero-point Energies -821.299437 Eh
Sum of electronic and thermal Energies -821.283519 Eh
Sum of electronic and thermal Enthalpies -821.282575 Eh
Sum of electronic and thermal Free Energies -821.342339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 -0.2825 1.1207 1.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8050 -80.3764 -84.7851 0.3858 2.6583 1.4808

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