GENERAL INFO

Title: 000096571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 O 2
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: -822.788799354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 -1.0034 -0.1881 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5560 -122.6420 -107.2929 -1.5695 1.6663 -2.1653

JOB |

Energies

Energy Value Units
SCF Done: -822.788781706 Eh
Zero-point correction 0.354947 Eh
Thermal correction to Energy 0.372606 Eh
Thermal correction to Enthalpy 0.373551 Eh
Thermal correction to Gibbs Free Energy 0.308146 Eh
Sum of electronic and zero-point Energies -822.433834 Eh
Sum of electronic and thermal Energies -822.416175 Eh
Sum of electronic and thermal Enthalpies -822.415231 Eh
Sum of electronic and thermal Free Energies -822.480636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4708 -0.9891 -0.3146 1.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5746 -121.9220 -108.1385 -1.4906 1.4296 -4.0952

Report data Creative Commons License
This HTML file Creative Commons License