GENERAL INFO

Title: 000096836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 3 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: -971.486344671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 0.8972 1.0041 1.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2419 -98.2294 -94.5779 -8.4732 -5.6799 -9.1477

JOB |

Energies

Energy Value Units
SCF Done: -971.486248089 Eh
Zero-point correction 0.268422 Eh
Thermal correction to Energy 0.286716 Eh
Thermal correction to Enthalpy 0.287660 Eh
Thermal correction to Gibbs Free Energy 0.219315 Eh
Sum of electronic and zero-point Energies -971.217827 Eh
Sum of electronic and thermal Energies -971.199532 Eh
Sum of electronic and thermal Enthalpies -971.198588 Eh
Sum of electronic and thermal Free Energies -971.266933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7251 0.4925 1.0600 1.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0836 -89.3719 -107.5419 -2.0730 -3.1582 -7.8152

Report data Creative Commons License
This HTML file Creative Commons License