GENERAL INFO

Title: 000233950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O2
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: -744.330987610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4497 -3.3727 1.7394 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9918 -100.7146 -105.5111 10.9063 -5.5815 8.4887

JOB |

Energies

Energy Value Units
SCF Done: -744.331006426 Eh
Zero-point correction 0.293921 Eh
Thermal correction to Energy 0.311754 Eh
Thermal correction to Enthalpy 0.312699 Eh
Thermal correction to Gibbs Free Energy 0.248744 Eh
Sum of electronic and zero-point Energies -744.037086 Eh
Sum of electronic and thermal Energies -744.019252 Eh
Sum of electronic and thermal Enthalpies -744.018308 Eh
Sum of electronic and thermal Free Energies -744.082263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6536 -1.8453 3.0227 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9597 -96.9942 -110.1789 5.5157 -9.6544 5.2203

Report data Creative Commons License
This HTML file Creative Commons License