GENERAL INFO

Title: 000138913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 2 O 1 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: -802.190639264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7975 -1.0874 -1.7246 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2008 -76.5701 -79.1754 1.4656 2.5497 -3.4736

JOB |

Energies

Energy Value Units
SCF Done: -802.190586165 Eh
Zero-point correction 0.239098 Eh
Thermal correction to Energy 0.253652 Eh
Thermal correction to Enthalpy 0.254597 Eh
Thermal correction to Gibbs Free Energy 0.195185 Eh
Sum of electronic and zero-point Energies -801.951488 Eh
Sum of electronic and thermal Energies -801.936934 Eh
Sum of electronic and thermal Enthalpies -801.935990 Eh
Sum of electronic and thermal Free Energies -801.995401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 0.9463 1.8355 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4494 -76.2717 -78.7676 -1.2549 -3.2212 -3.2154

Report data Creative Commons License
This HTML file Creative Commons License