GENERAL INFO

Title: 000200929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 6 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: -1213.52569870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1357 2.7604 2.0813 5.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5649 -125.4242 -120.8457 -5.0785 -0.7227 -3.0654

JOB |

Energies

Energy Value Units
SCF Done: -1213.52578191 Eh
Zero-point correction 0.332254 Eh
Thermal correction to Energy 0.354288 Eh
Thermal correction to Enthalpy 0.355232 Eh
Thermal correction to Gibbs Free Energy 0.279381 Eh
Sum of electronic and zero-point Energies -1213.193528 Eh
Sum of electronic and thermal Energies -1213.171494 Eh
Sum of electronic and thermal Enthalpies -1213.170550 Eh
Sum of electronic and thermal Free Energies -1213.246401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1422 -3.3528 0.8118 5.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9467 -127.1961 -119.8079 -4.7365 -0.9773 0.8863

Report data Creative Commons License
This HTML file Creative Commons License