GENERAL INFO

Title: 000202604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 5 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: -1046.51459478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5719 2.0112 1.2321 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7082 -111.0732 -101.7506 -4.5696 -2.5541 -6.4856

JOB |

Energies

Energy Value Units
SCF Done: -1046.51463858 Eh
Zero-point correction 0.341083 Eh
Thermal correction to Energy 0.363580 Eh
Thermal correction to Enthalpy 0.364524 Eh
Thermal correction to Gibbs Free Energy 0.290203 Eh
Sum of electronic and zero-point Energies -1046.173555 Eh
Sum of electronic and thermal Energies -1046.151059 Eh
Sum of electronic and thermal Enthalpies -1046.150115 Eh
Sum of electronic and thermal Free Energies -1046.224435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4422 0.4926 2.4952 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1028 -98.9917 -113.8784 1.5118 3.3351 -3.1088

Report data Creative Commons License
This HTML file Creative Commons License