GENERAL INFO

Title: 000277218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O2
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: -821.639015111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2691 2.5687 1.4133 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8517 -102.2807 -111.8606 -0.3641 11.7363 1.6031

JOB |

Energies

Energy Value Units
SCF Done: -821.639061496 Eh
Zero-point correction 0.327393 Eh
Thermal correction to Energy 0.347486 Eh
Thermal correction to Enthalpy 0.348430 Eh
Thermal correction to Gibbs Free Energy 0.278082 Eh
Sum of electronic and zero-point Energies -821.311669 Eh
Sum of electronic and thermal Energies -821.291576 Eh
Sum of electronic and thermal Enthalpies -821.290631 Eh
Sum of electronic and thermal Free Energies -821.360979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9965 -3.3323 -0.9112 6.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9744 -102.3874 -113.0938 1.9713 -11.9948 1.8204

Report data Creative Commons License
This HTML file Creative Commons License