GENERAL INFO

Title: 000152068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 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: -725.764146534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5248 0.0005 -0.3715 1.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7289 -64.5177 -71.8001 0.5661 -2.3927 0.3677

JOB |

Energies

Energy Value Units
SCF Done: -725.764223552 Eh
Zero-point correction 0.210651 Eh
Thermal correction to Energy 0.223369 Eh
Thermal correction to Enthalpy 0.224313 Eh
Thermal correction to Gibbs Free Energy 0.171649 Eh
Sum of electronic and zero-point Energies -725.553573 Eh
Sum of electronic and thermal Energies -725.540855 Eh
Sum of electronic and thermal Enthalpies -725.539910 Eh
Sum of electronic and thermal Free Energies -725.592575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 -0.8384 0.4373 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9485 -65.0474 -71.9466 1.2207 -1.8328 1.0296

Report data Creative Commons License
This HTML file Creative Commons License