GENERAL INFO

Title: 000048462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3
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: -842.734782576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 -0.0482 0.8090 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3452 -117.8600 -115.7199 3.5332 -3.4836 -1.4054

JOB |

Energies

Energy Value Units
SCF Done: -842.734796401 Eh
Zero-point correction 0.338704 Eh
Thermal correction to Energy 0.358761 Eh
Thermal correction to Enthalpy 0.359705 Eh
Thermal correction to Gibbs Free Energy 0.290083 Eh
Sum of electronic and zero-point Energies -842.396092 Eh
Sum of electronic and thermal Energies -842.376035 Eh
Sum of electronic and thermal Enthalpies -842.375091 Eh
Sum of electronic and thermal Free Energies -842.444713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1996 0.0235 0.7662 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3776 -118.0792 -115.9874 3.4943 -3.2143 -1.2987

Report data Creative Commons License
This HTML file Creative Commons License